(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate

C7H6ClN3S3 — CID 86248609

IUPAC(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1snc(Cl)c1C#N
InChIInChI=1S/C7H6ClN3S3/c1-11(2)7(12)13-6-4(3-9)5(8)10-14-6/h1-2H3
InChIKeyBPONWIKWBDOKLO-UHFFFAOYSA-N
MW263.80 g/mol
LogP2.61
Rot. Bonds1

About (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate

(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate (PubChem CID 86248609) has the molecular formula C7H6ClN3S3 and a molecular weight of 263.80 g/mol. Its IUPAC name is (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate
PubChem CID86248609
Molecular FormulaC7H6ClN3S3
Molecular Weight263.80 g/mol
Exact Mass262.94
IUPAC Name(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1snc(Cl)c1C#N
InChIInChI=1S/C7H6ClN3S3/c1-11(2)7(12)13-6-4(3-9)5(8)10-14-6/h1-2H3
InChIKeyBPONWIKWBDOKLO-UHFFFAOYSA-N
XLogP2.61
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 3370610
5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile
CID 605401
(3-Chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate
CID 133424885
3-Chloro-5-[2-(diethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 133427250
3-Chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 133429853
3-Chloro-5-(ethylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 165811365

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate?
The IUPAC name of (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate (CID 86248609) is (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1snc(Cl)c1C#N.
What is the InChIKey of (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate?
The InChIKey is BPONWIKWBDOKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3S3/c1-11(2)7(12)13-6-4(3-9)5(8)10-14-6/h1-2H3.
What are the key properties of (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate?
(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate has a molecular weight of 263.80 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 86248609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).