3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide

C12H15ClN2O2S2 — CID 63088447

IUPAC3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S2/c13-10-7-8(12(14)18)1-2-11(10)15-9-3-5-19(16,17)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,18)
InChIKeyCVZKHMSFZOJHQA-UHFFFAOYSA-N
MW318.85 g/mol
LogP1.96
Rot. Bonds3

About 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide

3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide (PubChem CID 63088447) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
PubChem CID63088447
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCS(=O)(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S2/c13-10-7-8(12(14)18)1-2-11(10)15-9-3-5-19(16,17)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,18)
InChIKeyCVZKHMSFZOJHQA-UHFFFAOYSA-N
XLogP1.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
CID 54934335
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzamide
CID 63092116
3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
CID 80721159
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
CID 81264155
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
CID 107808533
4-chloro-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
CID 43745911

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide (CID 63088447) is 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide is NC(=S)c1ccc(NC2CCS(=O)(=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide?
The InChIKey is CVZKHMSFZOJHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c13-10-7-8(12(14)18)1-2-11(10)15-9-3-5-19(16,17)6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,18).
What are the key properties of 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide?
3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide has a molecular weight of 318.85 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 63088447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).