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

C15H23N3S — CID 106482863

IUPAC2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c3c([nH]2)CCNC3)C1
InChIInChI=1S/C15H23N3S/c1-2-10-4-3-5-11(8-10)14-17-13-6-7-16-9-12(13)15(19)18-14/h10-11,16H,2-9H2,1H3,(H,17,18,19)
InChIKeyZFVNDEUFEUCWGZ-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.47
Rot. Bonds2

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

2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482863) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482863
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c3c([nH]2)CCNC3)C1
InChIInChI=1S/C15H23N3S/c1-2-10-4-3-5-11(8-10)14-17-13-6-7-16-9-12(13)15(19)18-14/h10-11,16H,2-9H2,1H3,(H,17,18,19)
InChIKeyZFVNDEUFEUCWGZ-UHFFFAOYSA-N
XLogP3.47
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.47
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-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482863) is 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCC1CCCC(c2nc(=S)c3c([nH]2)CCNC3)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is ZFVNDEUFEUCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-2-10-4-3-5-11(8-10)14-17-13-6-7-16-9-12(13)15(19)18-14/h10-11,16H,2-9H2,1H3,(H,17,18,19).
What are the key properties of 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 277.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).