8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one

C19H19N3OS2 — CID 139215948

IUPAC8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccccc1
InChIInChI=1S/C19H19N3OS2/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)
InChIKeyTUQYLGFBQWWPNO-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.00
Rot. Bonds1

About 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one

8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one (PubChem CID 139215948) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
PubChem CID139215948
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccccc1
InChIInChI=1S/C19H19N3OS2/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)
InChIKeyTUQYLGFBQWWPNO-UHFFFAOYSA-N
XLogP5.00
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5R)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 51425956
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 4167417
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2947879
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one (CID 139215948) is 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccccc1.
What is the InChIKey of 8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The InChIKey is TUQYLGFBQWWPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/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-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one has a molecular weight of 369.52 g/mol, XLogP of 5.00, 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-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 139215948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).