1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide

C13H24N2OS2 — CID 63958055

IUPAC1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCC(C)CNC(=O)C1(C(N)=S)CCCCC1
InChIInChI=1S/C13H24N2OS2/c1-10(9-18-2)8-15-12(16)13(11(14)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHCFPKPNZHCATCV-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.34
Rot. Bonds6

About 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide

1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 63958055) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID63958055
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCC(C)CNC(=O)C1(C(N)=S)CCCCC1
InChIInChI=1S/C13H24N2OS2/c1-10(9-18-2)8-15-12(16)13(11(14)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyHCFPKPNZHCATCV-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
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

4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
1-carbamothioyl-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 62694585
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
CID 115407173
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63959927
1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 80591203
1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 80591028
1-carbamothioyl-N-[(1-methylcyclobutyl)methyl]cyclohexane-1-carboxamide
CID 114107998
1-carbamothioyl-N-(2,2-dicyclopropylethyl)cyclobutane-1-carboxamide
CID 80590816
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
CID 104828379
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide (CID 63958055) is 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide is CSCC(C)CNC(=O)C1(C(N)=S)CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is HCFPKPNZHCATCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-10(9-18-2)8-15-12(16)13(11(14)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 288.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 63958055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).