Urea, 1,1'-dithiodiethylenebis(3-(2-chloroethyl)-1-nitroso-

HCID 337221

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Basic information

CAS: 77456-14-5
Standard SMILES: O=NN(CCSSCCN(N=O)C(=O)NCCCl)C(=O)NCCCl
InChIKey: MCJTWBSHHKUHDE-UHFFFAOYSA-N
Molecular formula: C10H18Cl2N6O4S2
Average molar mass: 421.3 g/mol
Monoisotopic mass: 420.0208008

Names & identifiers

Preferred name: Urea, 1,1'-dithiodiethylenebis(3-(2-chloroethyl)-1-nitroso-
IUPAC: 3-(2-chloroethyl)-1-[2-[2-[2-chloroethylcarbamoyl(nitroso)amino]ethyldisulfanyl]ethyl]-1-nitrosourea
English name: (-)-1,1'-Dithiodiethylenebis[3-(2-chloroethyl)-3-nitrosourea]
Molecular weight: 0

Names & synonyms

BRN 577384877456-14-5Urea, 1,1'-dithiodiethylenebis(3-(2-chloroethyl)-1-nitroso-1,1'-Dithiodiethylenebis(3-(2-chloroethyl)-1-nitrosourea)DTXSID002281665,6-Dithia-2,9,11-triazatridecanamide, 13-chloro-N-(2-chloroethyl)-2,9-dinitroso-10-oxo-RefChem:387159DTXCID20150657N,N'-[Disulfanediyldi(ethane-2,1-diyl)]bis[N'-(2-chloroethyl)-N-nitrosourea]CNCCICIG-1725I.C.I.G-1325

Show more names

(-)-1,1'-Dithiodiethylenebis[3-(2-chloroethyl)-3-nitrosourea]2,2'-Dithiobis[N-[[(2-chloroethyl)nitrosoamino]carbonyl]ethanamine]

Database identifiers

CAS: 77456-14-5
PubChem CID: 337221
DTXSID: DTXSID00228166

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 174 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 11
Heavy atoms: 24
Formal charge: 0
Complexity: 374

Chemistry & industry

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