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

C11H12N4S — CID 5421095

IUPAC4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
SMILESNc1[nH]c(=S)nc2nc3c(cc12)CCCC3
InChIInChI=1S/C11H12N4S/c12-9-7-5-6-3-1-2-4-8(6)13-10(7)15-11(16)14-9/h5H,1-4H2,(H3,12,13,14,15,16)
InChIKeyPHFQIRCWFCHQMG-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.15
Rot. Bonds

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

4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione (PubChem CID 5421095) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione.

Molecular Properties

Compound Name4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
PubChem CID5421095
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione
SMILESNc1[nH]c(=S)nc2nc3c(cc12)CCCC3
InChIInChI=1S/C11H12N4S/c12-9-7-5-6-3-1-2-4-8(6)13-10(7)15-11(16)14-9/h5H,1-4H2,(H3,12,13,14,15,16)
InChIKeyPHFQIRCWFCHQMG-UHFFFAOYSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.15
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-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The IUPAC name of 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione (CID 5421095) is 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione.
What is the SMILES notation for 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The canonical SMILES for 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione is Nc1[nH]c(=S)nc2nc3c(cc12)CCCC3.
What is the InChIKey of 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
The InChIKey is PHFQIRCWFCHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-9-7-5-6-3-1-2-4-8(6)13-10(7)15-11(16)14-9/h5H,1-4H2,(H3,12,13,14,15,16).
What are the key properties of 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione?
4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione has a molecular weight of 232.31 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinoline-2-thione is sourced from PubChem (CID 5421095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).