4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C15H24N4S — CID 4242202

IUPAC4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C15H24N4S/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20)
InChIKeyOQEPHKWPKAZTJW-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.92
Rot. Bonds3

About 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 4242202) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID4242202
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C15H24N4S/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20)
InChIKeyOQEPHKWPKAZTJW-UHFFFAOYSA-N
XLogP2.92
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione with MolForge

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Related Compounds

4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3306551
4-(1-Methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3454455
4-(1-Methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3500810
4-(1-Ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3606491
4-(1-Methylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3662376
4-(1-Ethylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3890344
4-Pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3891145
4-(2-Piperidin-1-ylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3900203
4-(2-Piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4044755
4-(2-Methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4266446
4-Propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4266624
4-(Piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4313608

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 4242202) is 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is S=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2.
What is the InChIKey of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is OQEPHKWPKAZTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20).
What are the key properties of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 292.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 4242202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).