1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide

C17H30N2OS — CID 106009983

IUPAC1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCCC2CCCC2)CCCCCC1
InChIInChI=1S/C17H30N2OS/c18-15(21)17(11-5-1-2-6-12-17)16(20)19-13-7-10-14-8-3-4-9-14/h14H,1-13H2,(H2,18,21)(H,19,20)
InChIKeyNMCXJHLPTIETRH-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.70
Rot. Bonds6

About 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide (PubChem CID 106009983) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
PubChem CID106009983
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCCC2CCCC2)CCCCCC1
InChIInChI=1S/C17H30N2OS/c18-15(21)17(11-5-1-2-6-12-17)16(20)19-13-7-10-14-8-3-4-9-14/h14H,1-13H2,(H2,18,21)(H,19,20)
InChIKeyNMCXJHLPTIETRH-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-(2-cyclopentylethyl)cyclobutane-1-carboxamide
CID 80589534
1-(aminomethyl)-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
CID 106011677
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523
2-[(1-carbamothioylcyclopentanecarbonyl)amino]ethyl carbamate
CID 83203503
1-amino-N-(4-cyclopentylbutyl)cyclopropane-1-carboxamide;hydrochloride
CID 119790854
N-(3-cyclopentylpropyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 106014300
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
CID 63828489
3-cyclohexylpropylcarbamic acid
CID 54479876
1-carbamothioyl-N-pentylcyclopropane-1-carboxamide
CID 80592483
1-carbamothioyl-N-(2-ethylsulfinylethyl)cyclohexane-1-carboxamide
CID 113494789
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
1-carbamothioyl-N-[(1-methylcyclobutyl)methyl]cyclohexane-1-carboxamide
CID 114107998

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide (CID 106009983) is 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide is NC(=S)C1(C(=O)NCCCC2CCCC2)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide?
The InChIKey is NMCXJHLPTIETRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c18-15(21)17(11-5-1-2-6-12-17)16(20)19-13-7-10-14-8-3-4-9-14/h14H,1-13H2,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide has a molecular weight of 310.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 106009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).