3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide

C12H17ClN2O2S2 — CID 107808759

IUPAC3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-8(2)5-6-19(16,17)15-11-4-3-9(12(14)18)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,18)
InChIKeyHKLGTHURBOOYFX-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.76
Rot. Bonds6

About 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide

3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide (PubChem CID 107808759) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
PubChem CID107808759
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-8(2)5-6-19(16,17)15-11-4-3-9(12(14)18)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,18)
InChIKeyHKLGTHURBOOYFX-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
CID 114003499
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
CID 104850112
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808694
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide (CID 107808759) is 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide is CC(C)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide?
The InChIKey is HKLGTHURBOOYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-8(2)5-6-19(16,17)15-11-4-3-9(12(14)18)7-10(11)13/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,18).
What are the key properties of 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide?
3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide has a molecular weight of 320.87 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107808759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).