4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione

C13H13N3S2 — CID 115551790

IUPAC4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cccc(C)c32)cs1
InChIInChI=1S/C13H13N3S2/c1-8-4-3-5-11-12(8)16(13(17)15-11)6-10-7-18-9(2)14-10/h3-5,7H,6H2,1-2H3,(H,15,17)
InChIKeyHKMBDJACPHNOPF-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.82
Rot. Bonds2

About 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione

4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115551790) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115551790
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cccc(C)c32)cs1
InChIInChI=1S/C13H13N3S2/c1-8-4-3-5-11-12(8)16(13(17)15-11)6-10-7-18-9(2)14-10/h3-5,7H,6H2,1-2H3,(H,15,17)
InChIKeyHKMBDJACPHNOPF-UHFFFAOYSA-N
XLogP3.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.82
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

4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551591
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551903
N,N-dimethyl-2-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 113333924
3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
CID 104763013
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 115610775

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 115551790) is 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1nc(Cn2c(=S)[nH]c3cccc(C)c32)cs1.
What is the InChIKey of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HKMBDJACPHNOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-8-4-3-5-11-12(8)16(13(17)15-11)6-10-7-18-9(2)14-10/h3-5,7H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione?
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 275.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).