6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H11N3OS — CID 146673831

IUPAC6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)[nH]c(=S)[nH]2)c2ccccc21
InChIInChI=1S/C13H11N3OS/c1-16-7-9(8-4-2-3-5-11(8)16)10-6-12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18)
InChIKeyYAKUOJCOXSJBGO-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.59
Rot. Bonds1

About 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 146673831) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID146673831
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)[nH]c(=S)[nH]2)c2ccccc21
InChIInChI=1S/C13H11N3OS/c1-16-7-9(8-4-2-3-5-11(8)16)10-6-12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18)
InChIKeyYAKUOJCOXSJBGO-UHFFFAOYSA-N
XLogP2.59
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione
CID 116900596
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
5-(1-methylindol-3-yl)-1H-imidazole-2-carboxylic acid
CID 116884476
6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 130938653
3-(1-methylindol-2-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327659
1-methyl-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]indole
CID 116883594
3-(1-methylindol-3-yl)cyclohex-2-en-1-one
CID 83537181
3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480685
2-(1-methylindol-3-yl)phenol
CID 154709769
1-methyl-3-(4-methylphenyl)indole
CID 58931542
1-methyl-3-(5-methyl-1H-pyrazol-3-yl)indole
CID 12006818

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 146673831) is 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one is Cn1cc(-c2cc(=O)[nH]c(=S)[nH]2)c2ccccc21.
What is the InChIKey of 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YAKUOJCOXSJBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-7-9(8-4-2-3-5-11(8)16)10-6-12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18).
What are the key properties of 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 257.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 146673831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).