3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide

C14H20N2O2S2 — CID 60999163

IUPAC3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C14H20N2O2S2/c15-14(19)12-6-4-5-11(9-12)10-20(17,18)16-13-7-2-1-3-8-13/h4-6,9,13,16H,1-3,7-8,10H2,(H2,15,19)
InChIKeyHBIOSTMQEDCRJH-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.07
Rot. Bonds5

About 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide

3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 60999163) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
PubChem CID60999163
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C14H20N2O2S2/c15-14(19)12-6-4-5-11(9-12)10-20(17,18)16-13-7-2-1-3-8-13/h4-6,9,13,16H,1-3,7-8,10H2,(H2,15,19)
InChIKeyHBIOSTMQEDCRJH-UHFFFAOYSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.07
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-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438
1-[3-(aminomethyl)phenyl]-N-cyclopentylmethanesulfonamide
CID 54885816
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide (CID 60999163) is 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)NC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is HBIOSTMQEDCRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c15-14(19)12-6-4-5-11(9-12)10-20(17,18)16-13-7-2-1-3-8-13/h4-6,9,13,16H,1-3,7-8,10H2,(H2,15,19).
What are the key properties of 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide?
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 312.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 60999163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).