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

C14H13ClFN3S — CID 3904253

IUPAC4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)c(Cl)c1
InChIInChI=1S/C14H13ClFN3S/c15-11-7-8(16)4-5-9(11)12-10-3-1-2-6-17-13(10)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyCMFXZLNYAHYFMG-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.35
Rot. Bonds1

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

4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3904253) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3904253
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)c(Cl)c1
InChIInChI=1S/C14H13ClFN3S/c15-11-7-8(16)4-5-9(11)12-10-3-1-2-6-17-13(10)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyCMFXZLNYAHYFMG-UHFFFAOYSA-N
XLogP4.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.35
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-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3904253) is 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is Fc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is CMFXZLNYAHYFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-11-7-8(16)4-5-9(11)12-10-3-1-2-6-17-13(10)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 309.80 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3904253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).