1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide

C15H28N2O2S2 — CID 61453926

IUPAC1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)CC2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C15H28N2O2S2/c1-12-7-9-15(10-8-12,14(16)20)17-21(18,19)11-13-5-3-2-4-6-13/h12-13,17H,2-11H2,1H3,(H2,16,20)
InChIKeyAWRJPHFITGHXMU-UHFFFAOYSA-N
MW332.54 g/mol
LogP2.72
Rot. Bonds5

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

1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61453926) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
PubChem CID61453926
Molecular FormulaC15H28N2O2S2
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC Name1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)CC2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C15H28N2O2S2/c1-12-7-9-15(10-8-12,14(16)20)17-21(18,19)11-13-5-3-2-4-6-13/h12-13,17H,2-11H2,1H3,(H2,16,20)
InChIKeyAWRJPHFITGHXMU-UHFFFAOYSA-N
XLogP2.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.72
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-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 64987307
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
1-(cyclohexylmethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 61454000
4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 63245615
1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
CID 82842037
1-cyclopropyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]methanesulfonamide
CID 64987572
1-(cyclopropylmethylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide
CID 77052442
4-ethyl-1-(propylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808155
methyl 2-[(1-carbamothioyl-4-methylcyclohexyl)sulfamoyl]propanoate
CID 61458577
1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 114808157

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (CID 61453926) is 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)CC2CCCCC2)(C(N)=S)CC1.
What is the InChIKey of 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is AWRJPHFITGHXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S2/c1-12-7-9-15(10-8-12,14(16)20)17-21(18,19)11-13-5-3-2-4-6-13/h12-13,17H,2-11H2,1H3,(H2,16,20).
What are the key properties of 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 332.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61453926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).