5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C24H24N4O2S — CID 91335843

About 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 91335843) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 91335843
• Molecular Formula: C24H24N4O2S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.16
• IUPAC Name: 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
• SMILES: C=CCn1c(O)c(C=C=C(N(C)c2ccccc2)N(C)c2ccccc2)c(=O)[nH]c1=S
• InChI: InChI=1S/C24H24N4O2S/c1-4-17-28-23(30)20(22(29)25-24(28)31)15-16-21(26(2)18-11-7-5-8-12-18)27(3)19-13-9-6-10-14-19/h4-15,30H,1,17H2,2-3H3,(H,25,29,31)
• InChIKey: NUVZJDOXOCXKIM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 64.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 91335843) is 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C=C(N(C)c2ccccc2)N(C)c2ccccc2)c(=O)[nH]c1=S.

What is the InChIKey of 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is NUVZJDOXOCXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-4-17-28-23(30)20(22(29)25-24(28)31)15-16-21(26(2)18-11-7-5-8-12-18)27(3)19-13-9-6-10-14-19/h4-15,30H,1,17H2,2-3H3,(H,25,29,31).

What are the key properties of 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?

5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 432.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91335843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).