3,4,5,6-Tetrahydropyrimidin-2-thiol

Tetrahydropyrimidine-2-thione

HCID 2723785

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Grundinformationen

CAS: 2055-46-1
Standard-SMILES: S=C1NCCCN1
InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N
Summenformel: C4H8N2S
Durchschnittliche Molmasse: 116,19 g/mol
Monoisotopische Masse: 116,04081944

Namen und Bezeichner

Bevorzugter Name: Tetrahydropyrimidine-2-thione
IUPAC: 1,3-diazinane-2-thione
Lokaler Name: 3,4,5,6-Tetrahydropyrimidin-2-thiol
Englischer Name: 3,4,5,6-TETRAHYDRO-2-PYRIMIDINETHIOL
Summenformel: C4H8N2S
Molmasse: 116.18

Namen und Synonyme

2055-46-13,4,5,6-Tetrahydro-2-pyrimidinethiolPropylenethioureaHexahydropyrimidine-2-thioneCyclic propylene thioureaTetrahydropyrimidine-2-thioneN,N'-Trimethylenethiourea2-Mercaptotetrahydropyrimidine1,4,5,6-Tetrahydro-2-pyrimidinethiolThiourea, N,N'-1,3-propanediyl-2-Mercapto-3,4,5,6-tetrahydropyrimidine2-Mercapto-1,4,5,6-tetrahydropyrimidine

Weitere Namen anzeigen

PTUPURPROPYLENE THIOUREA1,3-PropylenethioureaPropylenethiourea (PUR)n,n’-trimethylenethiourea1,3-Trimethylene-2-thioureaPerhydropyrimidine-2-thione

V3BTD5L7BNNSC-21316DTXSID3062156RefChem:932816DTXCID5036341218-152-3620-432-91,3-diazinane-2-thione

Datenbank-Bezeichner

CAS: 2055-46-1
PubChem CID: 2723785
DTXSID: DTXSID3062156
ChEMBL: CHEMBL11938
UNII: V3BTD5L7BN
EC Number: 218-152-3
Nikkaji: J39.646J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 56,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 73

Physikochemische Eigenschaften

Schmelzpunkt: 210 · 210-212 °C (lit.)
Siedepunkt: 171.6 · 171.6±23.0 °C(Predicted)
Dichte: 1.095 · 1.095 (estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: solid
pka: 14.98 · 14.98±0.20(Predicted)
Farbe: White to Off-White
InChI: 1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N
SMILES: S=C1NCCCN1
CAS Datenbank: 2055 · 2055-46-1(CAS DataBase Reference)
EPA chemische Informationen: Propylenethiourea (2055-46-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29335990
RTECS-Nr.: UW5782000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2(1H)-Pyrimidinethione, tetrahydro-: ACTIVE

Anwendungen

VerwendenTetrahydropyrimidine-2(1H)-thione is a reactant in the preparation of aryl substituted heterocycles.

Darstellung · 1 Eintrag

synthetischeThe preparation of 3,4,5,6-Tetrahydro-2- pyrimidinethiol is as follows:Carbon disulfide (0.2 mol) was added dropwise to a solution of 1,3-diamino propane 1 (0.2 mol) in H2O/EtOH (20 ml), and the temperature was remained constant at 0-5 oC. After the completion of addition, the reaction mixture was refluxed for 12h and then cooled to room temperature. The precipitate was collected by filtration and recrystallized from EtOH to give pure desired compound.