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

C14H14FN3S — CID 3358925

IUPAC4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)cc1
InChIInChI=1S/C14H14FN3S/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-16-13(11)18-14(19)17-12/h4-7H,1-3,8H2,(H2,16,17,18,19)
InChIKeyDDSZPWNGLLDCNJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.69
Rot. Bonds1

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

4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3358925) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3358925
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESFc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)cc1
InChIInChI=1S/C14H14FN3S/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-16-13(11)18-14(19)17-12/h4-7H,1-3,8H2,(H2,16,17,18,19)
InChIKeyDDSZPWNGLLDCNJ-UHFFFAOYSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5226070
4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3891145
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3873365
4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4602686
4-(4-iodophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 4654987
4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4694198
3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3481970
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191740

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3358925) is 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is Fc1ccc(-c2[nH]c(=S)nc3c2CCCCN3)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is DDSZPWNGLLDCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c15-10-6-4-9(5-7-10)12-11-3-1-2-8-16-13(11)18-14(19)17-12/h4-7H,1-3,8H2,(H2,16,17,18,19).
What are the key properties of 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 275.35 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3358925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).