DITIOMUSTINE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H18Cl2N6O4S2
Molecular Weight	421.324
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

ClCCN(N=O)C(=O)NCCSSCCNC(=O)N(CCCl)N=O

InChI

InChIKey=XWPCYYOZOJKYKQ-UHFFFAOYSA-N

InChI=1S/C10H18Cl2N6O4S2/c11-1-5-17(15-21)9(19)13-3-7-23-24-8-4-14-10(20)18(16-22)6-2-12/h1-8H2,(H,13,19)(H,14,20)

HIDE SMILES / InChI

Molecular Formula	C10H18Cl2N6O4S2
Molecular Weight	421.324
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.chemarc.com/content/chemicals/ditiomustine/15905 | Elks, J. (2014) The Dictionary of Drugs: Chemical Data, page 250, retrieved from: https://books.google.ru/books?id=0vXTBwAAQBAJ | Hansch, C. et al. (1991) Comprehensive Medicinal Chemistry: Cumulative subject index & drug compendium, page 466, retrieved from: https://books.google.ru/books?id=8wttAAAAMAAJ

Ditiomustine is a nitrosourea compound with alkylating activity. Ditiomustine crosslinks DNA, resulting in the inhibition of DNA replication and eventually cellular proliferation. It was developed as antineoplastic agent.

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:17:53 GMT 2025` Edited by `admin` on `Mon Mar 31 18:17:53 GMT 2025`
Record UNII	810O95170J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1,1'-(DITHIODIETHYLENE)BIS(3-(2-CHLOROETHYL)-1(OR 3)-NITROSOUREA

Preferred Name

English

DITIOMUSTINE

Official Name

English

ditiomustine [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C699