bis(1H-benzimidazol-4-yl)methanethione

C15H10N4S — CID 174817442

IUPACbis(1H-benzimidazol-4-yl)methanethione
SMILESS=C(c1cccc2[nH]cnc12)c1cccc2[nH]cnc12
InChIInChI=1S/C15H10N4S/c20-15(9-3-1-5-11-13(9)18-7-16-11)10-4-2-6-12-14(10)19-8-17-12/h1-8H,(H,16,18)(H,17,19)
InChIKeyAVXNEESJRHEHCM-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.21
Rot. Bonds2

About bis(1H-benzimidazol-4-yl)methanethione

bis(1H-benzimidazol-4-yl)methanethione (PubChem CID 174817442) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is bis(1H-benzimidazol-4-yl)methanethione.

Molecular Properties

Compound Namebis(1H-benzimidazol-4-yl)methanethione
PubChem CID174817442
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC Namebis(1H-benzimidazol-4-yl)methanethione
SMILESS=C(c1cccc2[nH]cnc12)c1cccc2[nH]cnc12
InChIInChI=1S/C15H10N4S/c20-15(9-3-1-5-11-13(9)18-7-16-11)10-4-2-6-12-14(10)19-8-17-12/h1-8H,(H,16,18)(H,17,19)
InChIKeyAVXNEESJRHEHCM-UHFFFAOYSA-N
XLogP3.21
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazol-4-yl)methanethione?
The IUPAC name of bis(1H-benzimidazol-4-yl)methanethione (CID 174817442) is bis(1H-benzimidazol-4-yl)methanethione.
What is the SMILES notation for bis(1H-benzimidazol-4-yl)methanethione?
The canonical SMILES for bis(1H-benzimidazol-4-yl)methanethione is S=C(c1cccc2[nH]cnc12)c1cccc2[nH]cnc12.
What is the InChIKey of bis(1H-benzimidazol-4-yl)methanethione?
The InChIKey is AVXNEESJRHEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S/c20-15(9-3-1-5-11-13(9)18-7-16-11)10-4-2-6-12-14(10)19-8-17-12/h1-8H,(H,16,18)(H,17,19).
What are the key properties of bis(1H-benzimidazol-4-yl)methanethione?
bis(1H-benzimidazol-4-yl)methanethione has a molecular weight of 278.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazol-4-yl)methanethione is sourced from PubChem (CID 174817442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).