1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione

C17H16N4S2 — CID 672548

IUPAC1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione
SMILESCn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyKDPSGIFCBZTBEZ-UHFFFAOYSA-N
MW340.48 g/mol
LogP4.38
Rot. Bonds4

About 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione

1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione (PubChem CID 672548) has the molecular formula C17H16N4S2 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione
PubChem CID672548
Molecular FormulaC17H16N4S2
Molecular Weight340.48 g/mol
Exact Mass340.08
IUPAC Name1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione
SMILESCn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyKDPSGIFCBZTBEZ-UHFFFAOYSA-N
XLogP4.38
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione (CID 672548) is 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione is Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione?
The InChIKey is KDPSGIFCBZTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione?
1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione has a molecular weight of 340.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 672548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).