8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

C19H19N3O2S — CID 2815112

IUPAC8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-19(2)8-11-14(12(23)9-19)13(10-6-4-3-5-7-10)15-16(20-11)21-18(25)22-17(15)24/h3-7,13H,8-9H2,1-2H3,(H3,20,21,22,24,25)
InChIKeyONGNCADZJOQNFG-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.63
Rot. Bonds1

About 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2815112) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2815112
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-19(2)8-11-14(12(23)9-19)13(10-6-4-3-5-7-10)15-16(20-11)21-18(25)22-17(15)24/h3-7,13H,8-9H2,1-2H3,(H3,20,21,22,24,25)
InChIKeyONGNCADZJOQNFG-UHFFFAOYSA-N
XLogP3.63
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 2815112) is 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccccc1.
What is the InChIKey of 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ONGNCADZJOQNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-19(2)8-11-14(12(23)9-19)13(10-6-4-3-5-7-10)15-16(20-11)21-18(25)22-17(15)24/h3-7,13H,8-9H2,1-2H3,(H3,20,21,22,24,25).
What are the key properties of 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 353.45 g/mol, XLogP of 3.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-phenyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2815112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).