1,3-Diazepane-2-thione

HCID 736589

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Basic information

CAS: 5700-04-9
Standard SMILES: S=C1NCCCCN1
InChIKey: ZLJLVKBAMJHNJH-UHFFFAOYSA-N
Molecular formula: C5H10N2S
Average molar mass: 130.21 g/mol
Monoisotopic mass: 130.05646932

Names & identifiers

Preferred name: 1,3-Diazepane-2-thione
IUPAC: 1,3-diazepane-2-thione
English name: 1,3-DIAZEPANE-2-THIONE
Molecular formula: C5H10N2S
Molecular weight: 130.21

Names & synonyms

1,3-Diazepane-2-thionehexahydro-2H-1,3-diazepine-2-ThioneRefChem:414241843-046-45700-04-9Hexahydro-1,3-diazepin-2-thione1,3-DIAZEPIN-2-THIONE, HEXAHYDRO-N,N'-Tetramethylenethiourea1,3-Diazacycloheptane-2-thione4,5,6,7-tetrahydro-1H-1,3-diazepine-2-thiolMFCD001892721,3-diazaperhydroepine-2-thione

Show more names

Compound Fr16619

2H-1,3-Diazepine-2-thione, hexahydro-A1CV61,3-Diazepane-2-thione #NNTETRAMETHYLENETHIOUREACHEMBL11693SCHEMBL518177hexahydro-3-diazepin-2-thioneorb3170261

Database identifiers

CAS: 5700-04-9
PubChem CID: 736589
DTXSID: DTXSID50205609
ChEMBL: CHEMBL11693
EC Number: 843-046-4
Nikkaji: J40.867K

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 56.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 82.4

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 178 °C · 178 °C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H302-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses1,3-Diazepane-2-thione (Diap) is used in the synthesis of new cadmium chloride complexes (e.g. Cd(Diap)2Cl2 ) which exhibit substantial antibacterial activities.