2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine

C14H12BrN3OS — CID 61367877

IUPAC2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)Cc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C14H12BrN3OS/c15-11-4-2-1-3-9(11)8-20(19)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyPEVUOGPAWHVMDT-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.22
Rot. Bonds3

About 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine

2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine (PubChem CID 61367877) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
PubChem CID61367877
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)Cc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C14H12BrN3OS/c15-11-4-2-1-3-9(11)8-20(19)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyPEVUOGPAWHVMDT-UHFFFAOYSA-N
XLogP3.22
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine 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

2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 102619650
2-[(6-methyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 79260541
2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 107052253
2-[(1-methylpyrazol-3-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 82877295
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
CID 54958098
2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
CID 65457696
4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880844
3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
CID 62326631
2-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N,N-diethylacetamide
CID 61367686
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine (CID 61367877) is 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)Cc3ccccc3Br)[nH]c2c1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The InChIKey is PEVUOGPAWHVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-4-2-1-3-9(11)8-20(19)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine has a molecular weight of 350.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 61367877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).