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

C16H25N3OS — CID 106482801

IUPAC2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCCCC1
InChIInChI=1S/C16H25N3OS/c1-2-20-16(8-5-3-4-6-9-16)15-18-13-7-10-17-11-12(13)14(21)19-15/h17H,2-11H2,1H3,(H,18,19,21)
InChIKeyYPEFSRKZLBECNL-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.37
Rot. Bonds3

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

2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482801) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482801
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCCCC1
InChIInChI=1S/C16H25N3OS/c1-2-20-16(8-5-3-4-6-9-16)15-18-13-7-10-17-11-12(13)14(21)19-15/h17H,2-11H2,1H3,(H,18,19,21)
InChIKeyYPEFSRKZLBECNL-UHFFFAOYSA-N
XLogP3.37
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482801) is 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is CCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is YPEFSRKZLBECNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-20-16(8-5-3-4-6-9-16)15-18-13-7-10-17-11-12(13)14(21)19-15/h17H,2-11H2,1H3,(H,18,19,21).
What are the key properties of 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 307.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).