7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione

C14H9Cl3N2S — CID 104836663

IUPAC7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3c(Cl)cccc32)cc1Cl
InChIInChI=1S/C14H9Cl3N2S/c1-7-5-10(17)12(6-9(7)16)19-11-4-2-3-8(15)13(11)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyFMJRAKXFRSIMDY-UHFFFAOYSA-N
MW343.67 g/mol
LogP5.96
Rot. Bonds1

About 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione

7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 104836663) has the molecular formula C14H9Cl3N2S and a molecular weight of 343.67 g/mol. Its IUPAC name is 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID104836663
Molecular FormulaC14H9Cl3N2S
Molecular Weight343.67 g/mol
Exact Mass341.96
IUPAC Name7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3c(Cl)cccc32)cc1Cl
InChIInChI=1S/C14H9Cl3N2S/c1-7-5-10(17)12(6-9(7)16)19-11-4-2-3-8(15)13(11)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyFMJRAKXFRSIMDY-UHFFFAOYSA-N
XLogP5.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.67
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 104727527
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione (CID 104836663) is 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione is Cc1cc(Cl)c(-n2c(=S)[nH]c3c(Cl)cccc32)cc1Cl.
What is the InChIKey of 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is FMJRAKXFRSIMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2S/c1-7-5-10(17)12(6-9(7)16)19-11-4-2-3-8(15)13(11)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 343.67 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).