1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol

C15H11N3S2 — CID 88601443

IUPAC1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol
SMILESSC(c1nc2ccccc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H11N3S2/c19-13(14-16-9-5-1-2-6-10(9)17-14)15-18-11-7-3-4-8-12(11)20-15/h1-8,13,19H,(H,16,17)
InChIKeyUVBALRQKKZYCSC-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.19
Rot. Bonds2

About 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol

1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol (PubChem CID 88601443) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol.

Molecular Properties

Compound Name1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol
PubChem CID88601443
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol
SMILESSC(c1nc2ccccc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H11N3S2/c19-13(14-16-9-5-1-2-6-10(9)17-14)15-18-11-7-3-4-8-12(11)20-15/h1-8,13,19H,(H,16,17)
InChIKeyUVBALRQKKZYCSC-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-1H-benzimidazole
CID 22121
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol
CID 123438509
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
CID 57069961
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
CID 146180752
1-(1H-benzimidazol-2-yl)-N,N-diethylethane-1,2-diamine
CID 54300780
2-[(1R)-1,2,2,2-tetrafluoroethyl]-1H-benzimidazole
CID 683204
2-propan-2-yl-5-tritio-1H-benzimidazole
CID 155790123

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol?
The IUPAC name of 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol (CID 88601443) is 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol.
What is the SMILES notation for 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol?
The canonical SMILES for 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol is SC(c1nc2ccccc2[nH]1)c1nc2ccccc2s1.
What is the InChIKey of 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol?
The InChIKey is UVBALRQKKZYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c19-13(14-16-9-5-1-2-6-10(9)17-14)15-18-11-7-3-4-8-12(11)20-15/h1-8,13,19H,(H,16,17).
What are the key properties of 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol?
1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol has a molecular weight of 297.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl(1,3-benzothiazol-2-yl)methanethiol is sourced from PubChem (CID 88601443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).