4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol

C12H14N2S — CID 170478501

IUPAC4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
SMILESCc1nc2ccc(C=CCCS)cc2[nH]1
InChIInChI=1S/C12H14N2S/c1-9-13-11-6-5-10(4-2-3-7-15)8-12(11)14-9/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeySXWNERGANKDXFT-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.20
Rot. Bonds3

About 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol

4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol (PubChem CID 170478501) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
PubChem CID170478501
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
SMILESCc1nc2ccc(C=CCCS)cc2[nH]1
InChIInChI=1S/C12H14N2S/c1-9-13-11-6-5-10(4-2-3-7-15)8-12(11)14-9/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeySXWNERGANKDXFT-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol 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 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol (CID 170478501) is 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol is Cc1nc2ccc(C=CCCS)cc2[nH]1.
What is the InChIKey of 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol?
The InChIKey is SXWNERGANKDXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-13-11-6-5-10(4-2-3-7-15)8-12(11)14-9/h2,4-6,8,15H,3,7H2,1H3,(H,13,14).
What are the key properties of 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol?
4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol has a molecular weight of 218.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170478501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).