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

C16H25N3S — CID 106482825

IUPAC2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCCC1CCC(c2nc(=S)c3c([nH]2)CCNC3)CC1
InChIInChI=1S/C16H25N3S/c1-2-3-11-4-6-12(7-5-11)15-18-14-8-9-17-10-13(14)16(20)19-15/h11-12,17H,2-10H2,1H3,(H,18,19,20)
InChIKeyMOXWOZMOBOBVBS-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.86
Rot. Bonds3

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

2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482825) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482825
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCCC1CCC(c2nc(=S)c3c([nH]2)CCNC3)CC1
InChIInChI=1S/C16H25N3S/c1-2-3-11-4-6-12(7-5-11)15-18-14-8-9-17-10-13(14)16(20)19-15/h11-12,17H,2-10H2,1H3,(H,18,19,20)
InChIKeyMOXWOZMOBOBVBS-UHFFFAOYSA-N
XLogP3.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.86
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-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482825) is 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCCC1CCC(c2nc(=S)c3c([nH]2)CCNC3)CC1.
What is the InChIKey of 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is MOXWOZMOBOBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-2-3-11-4-6-12(7-5-11)15-18-14-8-9-17-10-13(14)16(20)19-15/h11-12,17H,2-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 291.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).