5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione

C14H12ClN3OS — CID 115470091

IUPAC5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccc(Cl)cc32)cn1
InChIInChI=1S/C14H12ClN3OS/c1-19-13-5-2-9(7-16-13)8-18-12-6-10(15)3-4-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyFMYSYPCIEBFRRV-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.80
Rot. Bonds3

About 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115470091) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID115470091
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccc(Cl)cc32)cn1
InChIInChI=1S/C14H12ClN3OS/c1-19-13-5-2-9(7-16-13)8-18-12-6-10(15)3-4-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyFMYSYPCIEBFRRV-UHFFFAOYSA-N
XLogP3.80
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 115470091) is 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione is COc1ccc(Cn2c(=S)[nH]c3ccc(Cl)cc32)cn1.
What is the InChIKey of 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is FMYSYPCIEBFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-19-13-5-2-9(7-16-13)8-18-12-6-10(15)3-4-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 305.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).