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'}

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Related Compounds

N-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl]acetamide
CID 169465629
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
CID 169457386
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
CID 170492429
6-(4-hydroxybut-1-enyl)-2-methyl-3H-quinazolin-4-one
CID 170477339
2-methyl-3H-benzimidazole-5-thiol
CID 43154899
4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
CID 170479131
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol
CID 115224402
3-amino-3-(2-methyl-3H-benzimidazol-5-yl)propane-1-thiol
CID 116831290
4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
CID 170478464

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).