4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide

C12H17ClN2O2S3 — CID 115985863

IUPAC4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O2S3/c1-8(7-19-3)15(2)20(16,17)11-6-9(12(14)18)4-5-10(11)13/h4-6,8H,7H2,1-3H3,(H2,14,18)
InChIKeyIQZRGZSGPNSOMO-UHFFFAOYSA-N
MW352.93 g/mol
LogP2.35
Rot. Bonds6

About 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 115985863) has the molecular formula C12H17ClN2O2S3 and a molecular weight of 352.93 g/mol. Its IUPAC name is 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
PubChem CID115985863
Molecular FormulaC12H17ClN2O2S3
Molecular Weight352.93 g/mol
Exact Mass352.01
IUPAC Name4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O2S3/c1-8(7-19-3)15(2)20(16,17)11-6-9(12(14)18)4-5-10(11)13/h4-6,8H,7H2,1-3H3,(H2,14,18)
InChIKeyIQZRGZSGPNSOMO-UHFFFAOYSA-N
XLogP2.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 112659694
4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 80704428
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
CID 112659888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide (CID 115985863) is 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide is CSCC(C)N(C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is IQZRGZSGPNSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S3/c1-8(7-19-3)15(2)20(16,17)11-6-9(12(14)18)4-5-10(11)13/h4-6,8H,7H2,1-3H3,(H2,14,18).
What are the key properties of 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 352.93 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 115985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).