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

C14H11ClN2OS — CID 104836177

IUPAC7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H11ClN2OS/c1-18-12-8-3-2-6-10(12)17-11-7-4-5-9(15)13(11)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyNDZMKKOGPHZXQJ-UHFFFAOYSA-N
MW290.78 g/mol
LogP4.35
Rot. Bonds2

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

7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 104836177) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID104836177
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H11ClN2OS/c1-18-12-8-3-2-6-10(12)17-11-7-4-5-9(15)13(11)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyNDZMKKOGPHZXQJ-UHFFFAOYSA-N
XLogP4.35
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 54.35
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-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
7-methoxy-3-(2-methoxyphenyl)-1H-benzimidazol-2-one
CID 19771132
3-(4-bromo-3-chlorophenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107613887
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836184
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione (CID 104836177) is 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione is COc1ccccc1-n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is NDZMKKOGPHZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c1-18-12-8-3-2-6-10(12)17-11-7-4-5-9(15)13(11)16-14(17)19/h2-8H,1H3,(H,16,19).
What are the key properties of 7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione?
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 290.78 g/mol, XLogP of 4.35, 2 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)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).