1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide

C14H19FN2O2S2 — CID 61122276

IUPAC1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)c2cccc(F)c2)(C(N)=S)CC1
InChIInChI=1S/C14H19FN2O2S2/c1-10-5-7-14(8-6-10,13(16)20)17-21(18,19)12-4-2-3-11(15)9-12/h2-4,9-10,17H,5-8H2,1H3,(H2,16,20)
InChIKeyJOLBGXPDZZJCOY-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.34
Rot. Bonds4

About 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide

1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide (PubChem CID 61122276) has the molecular formula C14H19FN2O2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
PubChem CID61122276
Molecular FormulaC14H19FN2O2S2
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Name1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)c2cccc(F)c2)(C(N)=S)CC1
InChIInChI=1S/C14H19FN2O2S2/c1-10-5-7-14(8-6-10,13(16)20)17-21(18,19)12-4-2-3-11(15)9-12/h2-4,9-10,17H,5-8H2,1H3,(H2,16,20)
InChIKeyJOLBGXPDZZJCOY-UHFFFAOYSA-N
XLogP2.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.34
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]cyclopentane-1-carbothioamide
CID 61123263
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
CID 61124071
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62525829
1-(1-carbamothioyl-4-methylcyclohexyl)-3-(3-fluorophenyl)urea
CID 61123022
1-[(3-fluorophenyl)sulfonylamino]cycloheptane-1-carboxylic acid
CID 43341837
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61123074
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124069
1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124068
3-[(3-fluorophenyl)sulfonylamino]propanethioamide
CID 62666138

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide (CID 61122276) is 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)c2cccc(F)c2)(C(N)=S)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide?
The InChIKey is JOLBGXPDZZJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S2/c1-10-5-7-14(8-6-10,13(16)20)17-21(18,19)12-4-2-3-11(15)9-12/h2-4,9-10,17H,5-8H2,1H3,(H2,16,20).
What are the key properties of 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide?
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide has a molecular weight of 330.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).