5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H10N4OS2 — CID 102066972

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C12H10N4OS2/c1-6-9(10(17)16-11(18)13-6)19-12-14-7-4-2-3-5-8(7)15-12/h2-5H,1H3,(H,14,15)(H2,13,16,17,18)
InChIKeyXVWLXFGQRQOILT-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.77
Rot. Bonds2

About 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 102066972) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID102066972
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C12H10N4OS2/c1-6-9(10(17)16-11(18)13-6)19-12-14-7-4-2-3-5-8(7)15-12/h2-5H,1H3,(H,14,15)(H2,13,16,17,18)
InChIKeyXVWLXFGQRQOILT-UHFFFAOYSA-N
XLogP2.77
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
CID 18758516
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
CID 114790995
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
3-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 2897324
5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
CID 139213863
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
6-(1H-benzimidazol-2-ylsulfanyl)-N,2-dimethylpyrimidin-4-amine
CID 80883058
4-(1H-benzimidazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80883757
2-[4-(benzenesulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 23735300
2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 113388621

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 102066972) is 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XVWLXFGQRQOILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c1-6-9(10(17)16-11(18)13-6)19-12-14-7-4-2-3-5-8(7)15-12/h2-5H,1H3,(H,14,15)(H2,13,16,17,18).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 290.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 102066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).