4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

C11H16N4S — CID 117102367

IUPAC4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(N2CCC2)c2c([nH]1)CCNCC2
InChIInChI=1S/C11H16N4S/c16-11-13-9-3-5-12-4-2-8(9)10(14-11)15-6-1-7-15/h12H,1-7H2,(H,13,14,16)
InChIKeyBEYKVCOHVNSJPY-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.04
Rot. Bonds1

About 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (PubChem CID 117102367) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.

Molecular Properties

Compound Name4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
PubChem CID117102367
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(N2CCC2)c2c([nH]1)CCNCC2
InChIInChI=1S/C11H16N4S/c16-11-13-9-3-5-12-4-2-8(9)10(14-11)15-6-1-7-15/h12H,1-7H2,(H,13,14,16)
InChIKeyBEYKVCOHVNSJPY-UHFFFAOYSA-N
XLogP1.04
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.04
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 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The IUPAC name of 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (CID 117102367) is 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.
What is the SMILES notation for 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The canonical SMILES for 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is S=c1nc(N2CCC2)c2c([nH]1)CCNCC2.
What is the InChIKey of 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The InChIKey is BEYKVCOHVNSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c16-11-13-9-3-5-12-4-2-8(9)10(14-11)15-6-1-7-15/h12H,1-7H2,(H,13,14,16).
What are the key properties of 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione has a molecular weight of 236.34 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is sourced from PubChem (CID 117102367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).