4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione

C17H16N4S — CID 5465894

IUPAC4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
SMILESNc1[nH]c(=S)nc2nc3c(c(-c4ccccc4)c12)CCCC3
InChIInChI=1S/C17H16N4S/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-16(14)21-17(22)20-15/h1-3,6-7H,4-5,8-9H2,(H3,18,19,20,21,22)
InChIKeyKOIUJRZOOZNDRQ-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.82
Rot. Bonds1

About 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione

4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione (PubChem CID 5465894) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione.

Molecular Properties

Compound Name4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
PubChem CID5465894
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
SMILESNc1[nH]c(=S)nc2nc3c(c(-c4ccccc4)c12)CCCC3
InChIInChI=1S/C17H16N4S/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-16(14)21-17(22)20-15/h1-3,6-7H,4-5,8-9H2,(H3,18,19,20,21,22)
InChIKeyKOIUJRZOOZNDRQ-UHFFFAOYSA-N
XLogP3.82
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The IUPAC name of 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione (CID 5465894) is 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione.
What is the SMILES notation for 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The canonical SMILES for 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione is Nc1[nH]c(=S)nc2nc3c(c(-c4ccccc4)c12)CCCC3.
What is the InChIKey of 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The InChIKey is KOIUJRZOOZNDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-16(14)21-17(22)20-15/h1-3,6-7H,4-5,8-9H2,(H3,18,19,20,21,22).
What are the key properties of 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione has a molecular weight of 308.41 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-phenyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione is sourced from PubChem (CID 5465894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).