2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine

C16H17N3OS — CID 61303800

IUPAC2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine
SMILESCc1ccc(C)c(S(=O)Cc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C16H17N3OS/c1-10-3-4-11(2)15(7-10)21(20)9-16-18-13-6-5-12(17)8-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyXLFJTIVLBMHOCO-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.07
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine

2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine (PubChem CID 61303800) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine
PubChem CID61303800
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine
SMILESCc1ccc(C)c(S(=O)Cc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C16H17N3OS/c1-10-3-4-11(2)15(7-10)21(20)9-16-18-13-6-5-12(17)8-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyXLFJTIVLBMHOCO-UHFFFAOYSA-N
XLogP3.07
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dimethylphenyl)sulfinylmethyl]-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

3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
2-butyl-3H-benzimidazol-5-amine
CID 23301932
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
CID 54958098
4-[1-(6-methyl-1H-benzimidazol-2-yl)propan-2-yl]aniline
CID 104501898
4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
2-[(6-methyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 79260541
2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
CID 79960555
2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
CID 107753815
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine (CID 61303800) is 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine is Cc1ccc(C)c(S(=O)Cc2nc3ccc(N)cc3[nH]2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine?
The InChIKey is XLFJTIVLBMHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-3-4-11(2)15(7-10)21(20)9-16-18-13-6-5-12(17)8-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine?
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine has a molecular weight of 299.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 61303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).