1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide

C17H30N2OS — CID 62405102

IUPAC1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2OS/c1-13(14-9-5-4-6-10-14)19-16(20)17(15(18)21)11-7-2-3-8-12-17/h13-14H,2-12H2,1H3,(H2,18,21)(H,19,20)
InChIKeyCDTUXUAEOCOJMA-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.70
Rot. Bonds4

About 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide (PubChem CID 62405102) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide
PubChem CID62405102
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2OS/c1-13(14-9-5-4-6-10-14)19-16(20)17(15(18)21)11-7-2-3-8-12-17/h13-14H,2-12H2,1H3,(H2,18,21)(H,19,20)
InChIKeyCDTUXUAEOCOJMA-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopentylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77020487
N-(1-cyclohexylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80596677
N-(1-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920486
1-amino-N-(1-cyclohexylethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119279818
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
CID 104828379
1-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]cyclohexane-1-carboxamide
CID 94432129
1-carbamothioyl-N-(3-ethylpentan-2-yl)cyclohexane-1-carboxamide
CID 63836744
1-carbamothioyl-N-[1-(oxolan-2-yl)ethyl]cyclopropane-1-carboxamide
CID 80589003
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide
CID 80593373
1-(aminomethyl)-N-(1-cyclohexylethyl)cyclopropane-1-carboxamide
CID 80587607
1-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]cyclopropane-1-carboxamide
CID 115453569
N-[(1R)-1-cycloheptylethyl]-3-methylpiperidine-3-carboxamide
CID 81392969

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide (CID 62405102) is 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CCCCCC1)C1CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide?
The InChIKey is CDTUXUAEOCOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-13(14-9-5-4-6-10-14)19-16(20)17(15(18)21)11-7-2-3-8-12-17/h13-14H,2-12H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide has a molecular weight of 310.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(1-cyclohexylethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 62405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).