2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C14H14FN3S — CID 106482811

IUPAC2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)c3c([nH]2)CCNC3)ccc1F
InChIInChI=1S/C14H14FN3S/c1-8-6-9(2-3-11(8)15)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyAIPUQVZVJQGBLK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.90
Rot. Bonds1

About 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482811) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482811
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)c3c([nH]2)CCNC3)ccc1F
InChIInChI=1S/C14H14FN3S/c1-8-6-9(2-3-11(8)15)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyAIPUQVZVJQGBLK-UHFFFAOYSA-N
XLogP2.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482811) is 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is Cc1cc(-c2nc(=S)c3c([nH]2)CCNC3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is AIPUQVZVJQGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-8-6-9(2-3-11(8)15)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19).
What are the key properties of 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 275.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).