3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

C15H17FN4S — CID 5027383

IUPAC3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(Cc2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C15H17FN4S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-18-14(12)20(19-13)15(17)21/h4-7,18H,1-3,8-9H2,(H2,17,21)
InChIKeyPXXHHNOWIZYCQH-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.45
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (PubChem CID 5027383) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
PubChem CID5027383
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(Cc2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C15H17FN4S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-18-14(12)20(19-13)15(17)21/h4-7,18H,1-3,8-9H2,(H2,17,21)
InChIKeyPXXHHNOWIZYCQH-UHFFFAOYSA-N
XLogP2.45
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5137521
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107006
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
CID 3914695
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3539645
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5021708
3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5014837
1-(2,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3983618
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317
3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4566303

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (CID 5027383) is 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is NC(=S)n1nc(Cc2ccc(F)cc2)c2c1NCCCC2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The InChIKey is PXXHHNOWIZYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-18-14(12)20(19-13)15(17)21/h4-7,18H,1-3,8-9H2,(H2,17,21).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide has a molecular weight of 304.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 5027383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).