1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide

C14H20N2O2S2 — CID 61124071

IUPAC1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)c2ccccc2)(C(N)=S)CC1
InChIInChI=1S/C14H20N2O2S2/c1-11-7-9-14(10-8-11,13(15)19)16-20(17,18)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H2,15,19)
InChIKeyVKSCRXWXHDVYHD-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.20
Rot. Bonds4

About 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide

1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61124071) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
PubChem CID61124071
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)c2ccccc2)(C(N)=S)CC1
InChIInChI=1S/C14H20N2O2S2/c1-11-7-9-14(10-8-11,13(15)19)16-20(17,18)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H2,15,19)
InChIKeyVKSCRXWXHDVYHD-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.20
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

1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
1-[(3-fluorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61123263
4-methyl-1-(1H-pyrrol-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 43294377
4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
methyl 2-[(1-carbamothioyl-4-methylcyclohexyl)sulfamoyl]propanoate
CID 61458577
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
1-anilino-4-methylcyclohexane-1-carboxamide
CID 54889334
N-(1-methylcyclopropyl)benzenesulfonamide
CID 67608807
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62525829

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide (CID 61124071) is 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)c2ccccc2)(C(N)=S)CC1.
What is the InChIKey of 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is VKSCRXWXHDVYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-11-7-9-14(10-8-11,13(15)19)16-20(17,18)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H2,15,19).
What are the key properties of 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide?
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 312.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61124071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).