5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

C12H13ClN2S — CID 106184989

IUPAC5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)14-12(15)16/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyYINCZVZPPMULFO-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.32
Rot. Bonds2

About 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (PubChem CID 106184989) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
PubChem CID106184989
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCC(C)=CCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)14-12(15)16/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyYINCZVZPPMULFO-UHFFFAOYSA-N
XLogP4.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (CID 106184989) is 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is CC(C)=CCn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The InChIKey is YINCZVZPPMULFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)14-12(15)16/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione has a molecular weight of 252.77 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106184989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).