4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106920025

IUPAC4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-11-9-13(7-8-14(11)15(16)20)21(18,19)17-10-12-5-3-2-4-6-12/h7-9,12,17H,2-6,10H2,1H3,(H2,16,20)
InChIKeyNJIMXJDPYHIQBK-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.49
Rot. Bonds5

About 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide

4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide (PubChem CID 106920025) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
PubChem CID106920025
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-11-9-13(7-8-14(11)15(16)20)21(18,19)17-10-12-5-3-2-4-6-12/h7-9,12,17H,2-6,10H2,1H3,(H2,16,20)
InChIKeyNJIMXJDPYHIQBK-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
4-(aminomethyl)-N-(cyclohexylmethyl)-3-methylbenzenesulfonamide
CID 106919131
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide (CID 106920025) is 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)NCC2CCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The InChIKey is NJIMXJDPYHIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-9-13(7-8-14(11)15(16)20)21(18,19)17-10-12-5-3-2-4-6-12/h7-9,12,17H,2-6,10H2,1H3,(H2,16,20).
What are the key properties of 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).