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

C7H9N3S — CID 106482739

IUPAC5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1CNCC2
InChIInChI=1S/C7H9N3S/c11-7-5-3-8-2-1-6(5)9-4-10-7/h4,8H,1-3H2,(H,9,10,11)
InChIKeyFJESZWLNCIGOOJ-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.78
Rot. Bonds

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

5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482739) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482739
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2c1CNCC2
InChIInChI=1S/C7H9N3S/c11-7-5-3-8-2-1-6(5)9-4-10-7/h4,8H,1-3H2,(H,9,10,11)
InChIKeyFJESZWLNCIGOOJ-UHFFFAOYSA-N
XLogP0.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.78
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 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482739) is 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is S=c1nc[nH]c2c1CNCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is FJESZWLNCIGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c11-7-5-3-8-2-1-6(5)9-4-10-7/h4,8H,1-3H2,(H,9,10,11).
What are the key properties of 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 167.24 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).