4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106997804

IUPAC4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCCC1CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-11-10-13(15(16)20)6-7-14(11)21(18,19)17-9-8-12-4-2-3-5-12/h6-7,10,12,17H,2-5,8-9H2,1H3,(H2,16,20)
InChIKeyJDHIDPTWTWZFJQ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.49
Rot. Bonds6

About 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide

4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide (PubChem CID 106997804) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
PubChem CID106997804
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCCC1CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-11-10-13(15(16)20)6-7-14(11)21(18,19)17-9-8-12-4-2-3-5-12/h6-7,10,12,17H,2-5,8-9H2,1H3,(H2,16,20)
InChIKeyJDHIDPTWTWZFJQ-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.49
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

4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-(aminomethyl)-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 106997135
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998093
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 115690445
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
3-cyclohexyl-N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 108573893
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide (CID 106997804) is 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCCC1CCCC1.
What is the InChIKey of 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide?
The InChIKey is JDHIDPTWTWZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-10-13(15(16)20)6-7-14(11)21(18,19)17-9-8-12-4-2-3-5-12/h6-7,10,12,17H,2-5,8-9H2,1H3,(H2,16,20).
What are the key properties of 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide?
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).