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

C14H15N3S2 — CID 106850684

IUPAC2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCSc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)cc1
InChIInChI=1S/C14H15N3S2/c1-19-10-4-2-9(3-5-10)13-16-12-6-7-15-8-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18)
InChIKeyYIMQWMWPIWYOAF-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.17
Rot. Bonds2

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

2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106850684) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106850684
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCSc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)cc1
InChIInChI=1S/C14H15N3S2/c1-19-10-4-2-9(3-5-10)13-16-12-6-7-15-8-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18)
InChIKeyYIMQWMWPIWYOAF-UHFFFAOYSA-N
XLogP3.17
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482811
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
3-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 57140925
2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 28814954
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482764
2-(1,3-thiazol-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482874
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436
2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478763
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482667
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106850684) is 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CSc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is YIMQWMWPIWYOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-19-10-4-2-9(3-5-10)13-16-12-6-7-15-8-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 289.43 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).