1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide

C13H16F2N2O2S2 — CID 61123074

IUPAC1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H16F2N2O2S2/c14-10-5-4-9(8-11(10)15)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20)
InChIKeyGKMVOOMFNBSABO-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.23
Rot. Bonds4

About 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 61123074) has the molecular formula C13H16F2N2O2S2 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID61123074
Molecular FormulaC13H16F2N2O2S2
Molecular Weight334.41 g/mol
Exact Mass334.06
IUPAC Name1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H16F2N2O2S2/c14-10-5-4-9(8-11(10)15)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20)
InChIKeyGKMVOOMFNBSABO-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.23
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-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124069
1-[(3-fluorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61123263
1-[(4-bromo-3-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 103862710
1-[(2,5-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61124259
1-[(3-fluoro-4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361594
1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124068
2-fluoro-5-[(1-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 63288656
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123573
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061580
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide (CID 61123074) is 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2ccc(F)c(F)c2)CCCCC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is GKMVOOMFNBSABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S2/c14-10-5-4-9(8-11(10)15)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20).
What are the key properties of 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 334.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 61123074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).