CAS 25660-71-3 1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)- (HCID 99285)

Names & identifiers

Preferred name: 1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
IUPAC: 5-benzylsulfanyl-1,3,4-thiadiazol-2-amine
English name: 2-Amino-5-benzylthio-1,3,4-thiadiazole
Molecular formula: C9H9N3S2
Molecular weight: 223.32

Names & synonyms

2-amino-5-(benzylthio)-1,3,4-thiadiazole2-Amino-5-benzylmercapto-1,3,4-thiadiazole1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-5-((Phenylmethyl)thio)-1,3,4-thiadiazol-2-amineDTXSID90180365NSC 2044911,3,4-Thiadiazol-2-amine, 5-[(phenylmethyl)thio]-5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amineRefChem:412391DTXCID00102856806-931-625660-71-3

Show more names

ABTDAURORA 22458AKOS BBS-00007946ZERENEX E/51112595,5'-OXYBIS(2-AMINOPHENOL)5-AMINO-2-BENZYLTHIO-1,3,4-THIADIAZOLE5-(Benzylthio)-1,3,4-thiadiazole-2-amine

5-(Benzylthio)-1,3,4-thiadiazol-2-amine2-benzylthio-5-amino-1,3,4-thiadiazole5-(benzylsulfanyl)-1,3,4-thiadiazol-2-amine5-benzylsulfanyl-1,3,4-thiadiazol-2-amine2-amino-5-benzylthio-1,3,4-thiadiazole5-Benzylsulfanyl-[1,3,4]thiadiazol-2-ylamineMFCD001842371,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]-

Database identifiers

CAS: 25660-71-3
PubChem CID: 99285
DTXSID: DTXSID90180365
ChEMBL: CHEMBL369173
EC Number: 806-931-6
Nikkaji: J1.524.510G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 105 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 157 to · 157.0 to 161.0 °C
Boiling point: 416.2 · 416.2±38.0 °C(Predicted)
Density: 1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 2.46 · 2.46±0.10(Predicted)
color: Pale Yellow to Pale Beige
CAS DataBase Reference: 25660 · 25660-71-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 36 · 36/37/39
RTECS: 2898500 · XI2898500
HS Code: 2934.99 · 2934.99.4400
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.5%)

Safety data

rtecs: XI2898500
hs_code: 2934.99.4400
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses2-Benzylthio-5-amino-1,3,4-thiadiazole is used to study and investigate its antitumor activities against human cervix adenocarcinoma(HeLa), human liver cancer cell(SMMC-7721), human breast cancer cell(MCF-7) and human lung cancer cell(A549) lines that isfurther evaluated by CCK-8 assay.