3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

C14H22N4S — CID 5021708

IUPAC3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(C2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C14H22N4S/c15-14(19)18-13-11(8-4-5-9-16-13)12(17-18)10-6-2-1-3-7-10/h10,16H,1-9H2,(H2,15,19)
InChIKeyIXOXWMGMQQZNPR-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.77
Rot. Bonds1

About 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide

3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (PubChem CID 5021708) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
PubChem CID5021708
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(C2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C14H22N4S/c15-14(19)18-13-11(8-4-5-9-16-13)12(17-18)10-6-2-1-3-7-10/h10,16H,1-9H2,(H2,15,19)
InChIKeyIXOXWMGMQQZNPR-UHFFFAOYSA-N
XLogP2.77
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 3984065
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
3-cyclopentyl-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4263649
3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
CID 3492137
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5014837
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5027383
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 4218042
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide (CID 5021708) is 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is NC(=S)n1nc(C2CCCCC2)c2c1NCCCC2.
What is the InChIKey of 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
The InChIKey is IXOXWMGMQQZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c15-14(19)18-13-11(8-4-5-9-16-13)12(17-18)10-6-2-1-3-7-10/h10,16H,1-9H2,(H2,15,19).
What are the key properties of 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide?
3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 5021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).