N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C18H21N3OS — CID 27666504

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H21N3OS/c22-17(19-12-11-14-7-3-1-4-8-14)16-13-20-18(23)21(16)15-9-5-2-6-10-15/h2,5-7,9-10,13H,1,3-4,8,11-12H2,(H,19,22)(H,20,23)
InChIKeyGJQRNRJYZDKBAR-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.16
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 27666504) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID27666504
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H21N3OS/c22-17(19-12-11-14-7-3-1-4-8-14)16-13-20-18(23)21(16)15-9-5-2-6-10-15/h2,5-7,9-10,13H,1,3-4,8,11-12H2,(H,19,22)(H,20,23)
InChIKeyGJQRNRJYZDKBAR-UHFFFAOYSA-N
XLogP4.16
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 909201
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N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 17492319
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109299498
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109251049

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 27666504) is N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCCC1=CCCCC1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is GJQRNRJYZDKBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17(19-12-11-14-7-3-1-4-8-14)16-13-20-18(23)21(16)15-9-5-2-6-10-15/h2,5-7,9-10,13H,1,3-4,8,11-12H2,(H,19,22)(H,20,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 27666504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).