3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide

C12H17ClN2O2S2 — CID 107808760

IUPAC3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-12(2,3)7-19(16,17)15-10-5-4-8(11(14)18)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyYSDCNDSPLIZBGR-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide

3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide (PubChem CID 107808760) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
PubChem CID107808760
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-12(2,3)7-19(16,17)15-10-5-4-8(11(14)18)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyYSDCNDSPLIZBGR-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107808759
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
N-(2-chloro-4-hydroxyphenyl)-2,2-dimethylpropane-1-sulfonamide
CID 64786790
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide (CID 107808760) is 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide is CC(C)(C)CS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide?
The InChIKey is YSDCNDSPLIZBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-12(2,3)7-19(16,17)15-10-5-4-8(11(14)18)6-9(10)13/h4-6,15H,7H2,1-3H3,(H2,14,18).
What are the key properties of 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide?
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide has a molecular weight of 320.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107808760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).