7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione

C12H8Cl2N2S2 — CID 104836506

IUPAC7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C12H8Cl2N2S2/c13-8-2-1-3-9-11(8)15-12(17)16(9)6-7-4-5-10(14)18-7/h1-5H,6H2,(H,15,17)
InChIKeyLUEYVTGADBASAK-UHFFFAOYSA-N
MW315.25 g/mol
LogP5.12
Rot. Bonds2

About 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione

7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 104836506) has the molecular formula C12H8Cl2N2S2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID104836506
Molecular FormulaC12H8Cl2N2S2
Molecular Weight315.25 g/mol
Exact Mass313.95
IUPAC Name7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C12H8Cl2N2S2/c13-8-2-1-3-9-11(8)15-12(17)16(9)6-7-4-5-10(14)18-7/h1-5H,6H2,(H,15,17)
InChIKeyLUEYVTGADBASAK-UHFFFAOYSA-N
XLogP5.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.25
LogP ≤ 55.12
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-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione (CID 104836506) is 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1Cc1ccc(Cl)s1.
What is the InChIKey of 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is LUEYVTGADBASAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2S2/c13-8-2-1-3-9-11(8)15-12(17)16(9)6-7-4-5-10(14)18-7/h1-5H,6H2,(H,15,17).
What are the key properties of 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 315.25 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).