4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C18H14N2OS — CID 2817306

IUPAC4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-10-6-8-11(9-7-10)15-14-16(20-18(22)19-15)12-4-2-3-5-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,22)
InChIKeyCUDZJQWVYCIQIR-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.12
Rot. Bonds1

About 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 2817306) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID2817306
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-10-6-8-11(9-7-10)15-14-16(20-18(22)19-15)12-4-2-3-5-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,22)
InChIKeyCUDZJQWVYCIQIR-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 2817306) is 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is Cc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is CUDZJQWVYCIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-10-6-8-11(9-7-10)15-14-16(20-18(22)19-15)12-4-2-3-5-13(12)17(14)21/h2-9,15H,1H3,(H2,19,20,22).
What are the key properties of 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 306.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 2817306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).