7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione

C15H13ClN2OS — CID 104836128

IUPAC7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccccc1Cn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H13ClN2OS/c1-19-13-8-3-2-5-10(13)9-18-12-7-4-6-11(16)14(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPCYXKWYNZJDBTP-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.41
Rot. Bonds3

About 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione

7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 104836128) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID104836128
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccccc1Cn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H13ClN2OS/c1-19-13-8-3-2-5-10(13)9-18-12-7-4-6-11(16)14(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPCYXKWYNZJDBTP-UHFFFAOYSA-N
XLogP4.41
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.41
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

7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (CID 104836128) is 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is COc1ccccc1Cn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is PCYXKWYNZJDBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-19-13-8-3-2-5-10(13)9-18-12-7-4-6-11(16)14(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 304.80 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).