5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione

C15H12N4S2 — CID 802901

IUPAC5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cc3ccc4[nH]c(=S)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C15H12N4S2/c20-14-16-10-3-1-8(6-12(10)18-14)5-9-2-4-11-13(7-9)19-15(21)17-11/h1-4,6-7H,5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyYBAXLQNPEUUKJS-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.36
Rot. Bonds2

About 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione

5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 802901) has the molecular formula C15H12N4S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID802901
Molecular FormulaC15H12N4S2
Molecular Weight312.42 g/mol
Exact Mass312.05
IUPAC Name5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cc3ccc4[nH]c(=S)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C15H12N4S2/c20-14-16-10-3-1-8(6-12(10)18-14)5-9-2-4-11-13(7-9)19-15(21)17-11/h1-4,6-7H,5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyYBAXLQNPEUUKJS-UHFFFAOYSA-N
XLogP4.36
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione (CID 802901) is 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(Cc3ccc4[nH]c(=S)[nH]c4c3)cc2[nH]1.
What is the InChIKey of 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is YBAXLQNPEUUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S2/c20-14-16-10-3-1-8(6-12(10)18-14)5-9-2-4-11-13(7-9)19-15(21)17-11/h1-4,6-7H,5H2,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 312.42 g/mol, XLogP of 4.36, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 802901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).