4-(1-Adamantyl)-3-thiosemicarbazide

HCID 762709

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Basic information

CAS: 52662-65-4
Standard SMILES: NNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIKey: XIOUDVJTOYVRTB-UHFFFAOYSA-N
Molecular formula: C11H19N3S
Average molar mass: 225.36 g/mol
Monoisotopic mass: 225.12996861

Names & identifiers

Preferred name: 4-(1-Adamantyl)-3-thiosemicarbazide
IUPAC: 1-(1-adamantyl)-3-aminothiourea
English name: 4-(1-Adamantyl)-3-thiosemicarbazide
Molecular formula: C11H19N3S
Molecular weight: 225.36

Names & synonyms

4-(1-Adamantyl)-3-thiosemicarbazide52662-65-4n-(adamantan-1-yl)hydrazinecarbothioamide1-(1-adamantyl)-3-aminothiourea1-(adamantan-1-yl)-3-aminothioureaMFCD00079698(adamantanylamino)hydrazinomethane-1-thione4-(1-adamantyl)thiosemicarbazideChemDiv3_0000391-AdamantylthiosemicarbazideSCHEMBL455419DTXSID20354052

Show more names

AKOS BC-0383Adamantyl thiosemicarbazide2-Tricyclo[3.3.1.13,7]dec-1-ylhydrazinecarbothioamideHydrazinecarbothioamide, 2-tricyclo[3.3.1.13,7]dec-1-yl-

1-adamantan-1-yl-3-aminothioureaHMS1473B17SBB0178093-(1-adamantyl)-1-amino-isothioureaAKOS001584980N-(1-Adamantyl)hydrazinecarbothioamideSB85974IDI1_019357

Database identifiers

CAS: 52662-65-4
PubChem CID: 762709
DTXSID: DTXSID20354052
EC Number: 673-044-7
Nikkaji: J2.676.033J

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 82.2 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 196 · 196-197°C
Boiling point: 345.5 · 345.5±25.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3 (20 ºC 760 Torr)
pka: 11.66 · 11.66±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362