3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide

C15H22N2O2S2 — CID 61000252

IUPAC3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NCC2CCCCC2)c1
InChIInChI=1S/C15H22N2O2S2/c16-15(20)14-8-4-7-13(9-14)11-21(18,19)17-10-12-5-2-1-3-6-12/h4,7-9,12,17H,1-3,5-6,10-11H2,(H2,16,20)
InChIKeyZFFLPGOCSQHRTP-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.32
Rot. Bonds6

About 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide

3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 61000252) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID61000252
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)NCC2CCCCC2)c1
InChIInChI=1S/C15H22N2O2S2/c16-15(20)14-8-4-7-13(9-14)11-21(18,19)17-10-12-5-2-1-3-6-12/h4,7-9,12,17H,1-3,5-6,10-11H2,(H2,16,20)
InChIKeyZFFLPGOCSQHRTP-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
1-[3-(aminomethyl)phenyl]-N-(cyclopentylmethyl)methanesulfonamide
CID 54885869
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
1-[4-(aminomethyl)phenyl]-N-(cyclohexylmethyl)methanesulfonamide
CID 43371562
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide (CID 61000252) is 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)NCC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is ZFFLPGOCSQHRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c16-15(20)14-8-4-7-13(9-14)11-21(18,19)17-10-12-5-2-1-3-6-12/h4,7-9,12,17H,1-3,5-6,10-11H2,(H2,16,20).
What are the key properties of 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide?
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 61000252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).