5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

C12H10Cl2N4S — CID 82872424

IUPAC5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1ccc(Cn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C12H10Cl2N4S/c1-17-3-2-7(16-17)6-18-11-5-9(14)8(13)4-10(11)15-12(18)19/h2-5H,6H2,1H3,(H,15,19)
InChIKeyCNJCLFYZAZGFDZ-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.79
Rot. Bonds2

About 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 82872424) has the molecular formula C12H10Cl2N4S and a molecular weight of 313.21 g/mol. Its IUPAC name is 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID82872424
Molecular FormulaC12H10Cl2N4S
Molecular Weight313.21 g/mol
Exact Mass312.00
IUPAC Name5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1ccc(Cn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C12H10Cl2N4S/c1-17-3-2-7(16-17)6-18-11-5-9(14)8(13)4-10(11)15-12(18)19/h2-5H,6H2,1H3,(H,15,19)
InChIKeyCNJCLFYZAZGFDZ-UHFFFAOYSA-N
XLogP3.79
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689526
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845
3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 82875441
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82944297
6-bromo-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106105632

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 82872424) is 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is Cn1ccc(Cn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1.
What is the InChIKey of 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is CNJCLFYZAZGFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4S/c1-17-3-2-7(16-17)6-18-11-5-9(14)8(13)4-10(11)15-12(18)19/h2-5H,6H2,1H3,(H,15,19).
What are the key properties of 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 313.21 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 82872424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).