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

C18H16BrN3OS — CID 24544737

IUPACN-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3OS/c1-12(14-9-5-6-10-15(14)19)21-17(23)16-11-20-18(24)22(16)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,24)(H,21,23)
InChIKeyAUVBFFXCSMHFCG-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.79
Rot. Bonds4

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

N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24544737) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24544737
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3OS/c1-12(14-9-5-6-10-15(14)19)21-17(23)16-11-20-18(24)22(16)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,24)(H,21,23)
InChIKeyAUVBFFXCSMHFCG-UHFFFAOYSA-N
XLogP4.79
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.79
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

N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610
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CID 18114880
N-[(1S)-1-(2-bromophenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 51530681
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
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CID 26085546
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[1-(2-bromophenyl)ethyl]-2-(methylamino)benzamide
CID 60706338
(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 43402242
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
2-bromo-N-[1-(2-bromophenyl)ethyl]-5-methylbenzamide
CID 81110213
N-[(1S)-1-(2-bromophenyl)ethyl]-1-methylindole-3-carboxamide
CID 9152128

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24544737) is N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CC(NC(=O)c1c[nH]c(=S)n1-c1ccccc1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is AUVBFFXCSMHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-12(14-9-5-6-10-15(14)19)21-17(23)16-11-20-18(24)22(16)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24544737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).