7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione

C14H13N3S — CID 114041539

IUPAC7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ccncc1
InChIInChI=1S/C14H13N3S/c1-10-3-2-4-12-13(10)16-14(18)17(12)9-11-5-7-15-8-6-11/h2-8H,9H2,1H3,(H,16,18)
InChIKeyWWAPJTLDWYAXFO-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.45
Rot. Bonds2

About 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione

7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 114041539) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID114041539
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ccncc1
InChIInChI=1S/C14H13N3S/c1-10-3-2-4-12-13(10)16-14(18)17(12)9-11-5-7-15-8-6-11/h2-8H,9H2,1H3,(H,16,18)
InChIKeyWWAPJTLDWYAXFO-UHFFFAOYSA-N
XLogP3.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041617
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184738
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62990878
N,N-dimethyl-3-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 114041568
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione (CID 114041539) is 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione is Cc1cccc2c1[nH]c(=S)n2Cc1ccncc1.
What is the InChIKey of 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is WWAPJTLDWYAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-3-2-4-12-13(10)16-14(18)17(12)9-11-5-7-15-8-6-11/h2-8H,9H2,1H3,(H,16,18).
What are the key properties of 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 255.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114041539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).