3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide

C14H14Cl2N4S — CID 5014837

IUPAC3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(-c2cccc(Cl)c2Cl)c2c1NCCCC2
InChIInChI=1S/C14H14Cl2N4S/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20(19-12)14(17)21/h3,5-6,18H,1-2,4,7H2,(H2,17,21)
InChIKeyPQDDODVAPHXKPU-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.70
Rot. Bonds1

About 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide

3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (PubChem CID 5014837) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
PubChem CID5014837
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(-c2cccc(Cl)c2Cl)c2c1NCCCC2
InChIInChI=1S/C14H14Cl2N4S/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20(19-12)14(17)21/h3,5-6,18H,1-2,4,7H2,(H2,17,21)
InChIKeyPQDDODVAPHXKPU-UHFFFAOYSA-N
XLogP3.70
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.70
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-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317
3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 4530775
4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3584449
3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5021708
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5027383
3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
CID 3914695
3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5137521
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 5110008

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (CID 5014837) is 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is NC(=S)n1nc(-c2cccc(Cl)c2Cl)c2c1NCCCC2.
What is the InChIKey of 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The InChIKey is PQDDODVAPHXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20(19-12)14(17)21/h3,5-6,18H,1-2,4,7H2,(H2,17,21).
What are the key properties of 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide has a molecular weight of 341.27 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 5014837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).