1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol

C15H12N4S2 — CID 123438509

IUPAC1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol
SMILESSC(Sc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N4S2/c20-14(13-16-9-5-1-2-6-10(9)17-13)21-15-18-11-7-3-4-8-12(11)19-15/h1-8,14,20H,(H,16,17)(H,18,19)
InChIKeySAUJVTHYAKROFF-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.16
Rot. Bonds3

About 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol

1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol (PubChem CID 123438509) has the molecular formula C15H12N4S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol.

Molecular Properties

Compound Name1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol
PubChem CID123438509
Molecular FormulaC15H12N4S2
Molecular Weight312.42 g/mol
Exact Mass312.05
IUPAC Name1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol
SMILESSC(Sc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N4S2/c20-14(13-16-9-5-1-2-6-10(9)17-13)21-15-18-11-7-3-4-8-12(11)19-15/h1-8,14,20H,(H,16,17)(H,18,19)
InChIKeySAUJVTHYAKROFF-UHFFFAOYSA-N
XLogP4.16
TPSA57.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
CID 173429813
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-propan-2-yl-1H-benzimidazole
CID 22121
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017219
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol?
The IUPAC name of 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol (CID 123438509) is 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol.
What is the SMILES notation for 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol?
The canonical SMILES for 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol is SC(Sc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol?
The InChIKey is SAUJVTHYAKROFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S2/c20-14(13-16-9-5-1-2-6-10(9)17-13)21-15-18-11-7-3-4-8-12(11)19-15/h1-8,14,20H,(H,16,17)(H,18,19).
What are the key properties of 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol?
1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol has a molecular weight of 312.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol is sourced from PubChem (CID 123438509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).