N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C18H16BrN3OS — CID 16518061

IUPACN-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc21
InChIInChI=1S/C18H16BrN3OS/c1-2-11-22-16-10-6-5-9-15(16)21-18(22)24-12-17(23)20-14-8-4-3-7-13(14)19/h2-10H,1,11-12H2,(H,20,23)
InChIKeyPTFHJUMCMPOTKO-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.72
Rot. Bonds6

About N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518061) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518061
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC NameN-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc21
InChIInChI=1S/C18H16BrN3OS/c1-2-11-22-16-10-6-5-9-15(16)21-18(22)24-12-17(23)20-14-8-4-3-7-13(14)19/h2-10H,1,11-12H2,(H,20,23)
InChIKeyPTFHJUMCMPOTKO-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-bromo-2-fluorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518035
N-(2-chloro-4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251170
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-(2-methylpropyl)-2-[[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 16518058
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
N-(2,5-dimethylpyrazol-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 51287626
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518061) is N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc21.
What is the InChIKey of N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is PTFHJUMCMPOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-2-11-22-16-10-6-5-9-15(16)21-18(22)24-12-17(23)20-14-8-4-3-7-13(14)19/h2-10H,1,11-12H2,(H,20,23).
What are the key properties of N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 402.32 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).