1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide

C14H19FN2O2S2 — CID 61124068

IUPAC1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C14H19FN2O2S2/c1-10-9-11(15)5-6-12(10)21(18,19)17-14(13(16)20)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,16,20)
InChIKeyUWKAPBDGPIFGIF-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.40
Rot. Bonds4

About 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 61124068) has the molecular formula C14H19FN2O2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID61124068
Molecular FormulaC14H19FN2O2S2
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Name1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C14H19FN2O2S2/c1-10-9-11(15)5-6-12(10)21(18,19)17-14(13(16)20)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,16,20)
InChIKeyUWKAPBDGPIFGIF-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293763
1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61123074
1-[(2,5-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61124259
1-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361609
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
N'-hydroxy-1-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboximidamide
CID 77077380
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123756
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide (CID 61124068) is 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide is Cc1cc(F)ccc1S(=O)(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is UWKAPBDGPIFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S2/c1-10-9-11(15)5-6-12(10)21(18,19)17-14(13(16)20)7-3-2-4-8-14/h5-6,9,17H,2-4,7-8H2,1H3,(H2,16,20).
What are the key properties of 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 330.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 61124068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).