7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione

C16H14ClFN2S — CID 104836574

IUPAC7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cc(F)ccc1CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C16H14ClFN2S/c1-10-9-12(18)6-5-11(10)7-8-20-14-4-2-3-13(17)15(14)19-16(20)21/h2-6,9H,7-8H2,1H3,(H,19,21)
InChIKeyNWGBCAOPVWHMQP-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.04
Rot. Bonds3

About 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 104836574) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID104836574
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cc(F)ccc1CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C16H14ClFN2S/c1-10-9-12(18)6-5-11(10)7-8-20-14-4-2-3-13(17)15(14)19-16(20)21/h2-6,9H,7-8H2,1H3,(H,19,21)
InChIKeyNWGBCAOPVWHMQP-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.04
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

7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione (CID 104836574) is 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione is Cc1cc(F)ccc1CCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NWGBCAOPVWHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-10-9-12(18)6-5-11(10)7-8-20-14-4-2-3-13(17)15(14)19-16(20)21/h2-6,9H,7-8H2,1H3,(H,19,21).
What are the key properties of 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 320.82 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).