3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione

C24H20N6S3 — CID 58836286

IUPAC3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CC(Cn1c(=S)[nH]c2ccccc21)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C24H20N6S3/c31-22-25-16-7-1-4-10-19(16)28(22)13-15(30-21-12-6-3-9-18(21)27-24(30)33)14-29-20-11-5-2-8-17(20)26-23(29)32/h1-12,15H,13-14H2,(H,25,31)(H,26,32)(H,27,33)
InChIKeyKCYSLAQXTMEZTQ-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.66
Rot. Bonds5

About 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione

3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione (PubChem CID 58836286) has the molecular formula C24H20N6S3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
PubChem CID58836286
Molecular FormulaC24H20N6S3
Molecular Weight488.67 g/mol
Exact Mass488.09
IUPAC Name3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CC(Cn1c(=S)[nH]c2ccccc21)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C24H20N6S3/c31-22-25-16-7-1-4-10-19(16)28(22)13-15(30-21-12-6-3-9-18(21)27-24(30)33)14-29-20-11-5-2-8-17(20)26-23(29)32/h1-12,15H,13-14H2,(H,25,31)(H,26,32)(H,27,33)
InChIKeyKCYSLAQXTMEZTQ-UHFFFAOYSA-N
XLogP6.66
TPSA62.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione (CID 58836286) is 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CC(Cn1c(=S)[nH]c2ccccc21)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione?
The InChIKey is KCYSLAQXTMEZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S3/c31-22-25-16-7-1-4-10-19(16)28(22)13-15(30-21-12-6-3-9-18(21)27-24(30)33)14-29-20-11-5-2-8-17(20)26-23(29)32/h1-12,15H,13-14H2,(H,25,31)(H,26,32)(H,27,33).
What are the key properties of 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione?
3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione has a molecular weight of 488.67 g/mol, XLogP of 6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 58836286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).