2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde

C12H8N4OS — CID 113388621

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(Sc2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H8N4OS/c17-7-8-5-13-11(14-6-8)18-12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)
InChIKeyLVMZKBANSHKUJR-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.32
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde

2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde (PubChem CID 113388621) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
PubChem CID113388621
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(Sc2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H8N4OS/c17-7-8-5-13-11(14-6-8)18-12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)
InChIKeyLVMZKBANSHKUJR-UHFFFAOYSA-N
XLogP2.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 113388625
4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
CID 81159966
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
2-(5-bromo-4-methoxypyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 106999419
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
[4-(1H-benzimidazol-2-ylsulfanyl)-6-ethoxy-1,3,5-triazin-2-yl]hydrazine
CID 80920292
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
2-[(E)-2-chloroethenyl]sulfanyl-1H-benzimidazole
CID 131246595
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
4-(1H-benzimidazol-2-ylsulfanyl)-5-fluoropyrimidin-2-amine
CID 80882219

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde (CID 113388621) is 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde is O=Cc1cnc(Sc2nc3ccccc3[nH]2)nc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde?
The InChIKey is LVMZKBANSHKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c17-7-8-5-13-11(14-6-8)18-12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde?
2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde has a molecular weight of 256.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 113388621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).