4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C15H16FN3S — CID 4242041

IUPAC4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(Cc2[nH]c(=S)nc3c2CCCCN3)cc1
InChIInChI=1S/C15H16FN3S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-17-14(12)19-15(20)18-13/h4-7H,1-3,8-9H2,(H2,17,18,19,20)
InChIKeyPRVJLHSMLCXURI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.62
Rot. Bonds2

About 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 4242041) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID4242041
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(Cc2[nH]c(=S)nc3c2CCCCN3)cc1
InChIInChI=1S/C15H16FN3S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-17-14(12)19-15(20)18-13/h4-7H,1-3,8-9H2,(H2,17,18,19,20)
InChIKeyPRVJLHSMLCXURI-UHFFFAOYSA-N
XLogP3.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.62
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 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 4242041) is 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is Fc1ccc(Cc2[nH]c(=S)nc3c2CCCCN3)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is PRVJLHSMLCXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-17-14(12)19-15(20)18-13/h4-7H,1-3,8-9H2,(H2,17,18,19,20).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 289.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 4242041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).