1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide

C12H24N2O2S2 — CID 63856598

IUPAC1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC(C)CCS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-10(2)6-9-18(15,16)14-12(11(13)17)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyHPTCYLPYGXTLEF-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.94
Rot. Bonds6

About 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide

1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 63856598) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID63856598
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC(C)CCS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-10(2)6-9-18(15,16)14-12(11(13)17)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyHPTCYLPYGXTLEF-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.94
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-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 63245658
1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
CID 82842037
1-(methylsulfonylmethylsulfonylamino)cyclopentane-1-carbothioamide
CID 82842928
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329
N-[1-(hydroxymethyl)cyclopentyl]-3-methylbutane-1-sulfonamide
CID 63857521
1-(methylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808143
N-[1-(bromomethyl)cyclohexyl]-3-methylbutane-1-sulfonamide
CID 114293779
1-(ethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808160
methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate
CID 61458579
1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61124065
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145
4-methyl-1-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63855858

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide (CID 63856598) is 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide is CC(C)CCS(=O)(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is HPTCYLPYGXTLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-10(2)6-9-18(15,16)14-12(11(13)17)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide?
1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 292.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 63856598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).