N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C16H14BrN3OS2 — CID 17471136

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14BrN3OS2/c17-14-7-6-12(23-14)8-9-18-15(21)13-10-19-16(22)20(13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21)(H,19,22)
InChIKeyUJQREECUJJYAHI-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.33
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 17471136) has the molecular formula C16H14BrN3OS2 and a molecular weight of 408.35 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID17471136
Molecular FormulaC16H14BrN3OS2
Molecular Weight408.35 g/mol
Exact Mass406.98
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14BrN3OS2/c17-14-7-6-12(23-14)8-9-18-15(21)13-10-19-16(22)20(13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21)(H,19,22)
InChIKeyUJQREECUJJYAHI-UHFFFAOYSA-N
XLogP4.33
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 17471136) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCCc1ccc(Br)s1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is UJQREECUJJYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS2/c17-14-7-6-12(23-14)8-9-18-15(21)13-10-19-16(22)20(13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,21)(H,19,22).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 408.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 17471136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).