3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide

C15H22N2O2S2 — CID 60999418

IUPAC3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCC1CCCCC1NS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S2/c1-11-5-2-3-8-14(11)17-21(18,19)10-12-6-4-7-13(9-12)15(16)20/h4,6-7,9,11,14,17H,2-3,5,8,10H2,1H3,(H2,16,20)
InChIKeyMARKONBHOBGOOK-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.32
Rot. Bonds5

About 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide

3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 60999418) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID60999418
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCC1CCCCC1NS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S2/c1-11-5-2-3-8-14(11)17-21(18,19)10-12-6-4-7-13(9-12)15(16)20/h4,6-7,9,11,14,17H,2-3,5,8,10H2,1H3,(H2,16,20)
InChIKeyMARKONBHOBGOOK-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
1-[2-(aminomethyl)phenyl]-N-(2-methylcyclohexyl)methanesulfonamide
CID 43094907
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-[(2-methylcyclopentyl)methylsulfamoylmethyl]benzoic acid
CID 107416749

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide (CID 60999418) is 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide is CC1CCCCC1NS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is MARKONBHOBGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-5-2-3-8-14(11)17-21(18,19)10-12-6-4-7-13(9-12)15(16)20/h4,6-7,9,11,14,17H,2-3,5,8,10H2,1H3,(H2,16,20).
What are the key properties of 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide?
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 60999418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).