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

C16H20N4O2S — CID 3880317

IUPAC3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESCOc1ccc(OC)c(-c2nn(C(N)=S)c3c2CCCCN3)c1
InChIInChI=1S/C16H20N4O2S/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20(19-14)16(17)23/h6-7,9,18H,3-5,8H2,1-2H3,(H2,17,23)
InChIKeyGBFJHEIZCQFTQC-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.41
Rot. Bonds3

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

3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (PubChem CID 3880317) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
PubChem CID3880317
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESCOc1ccc(OC)c(-c2nn(C(N)=S)c3c2CCCCN3)c1
InChIInChI=1S/C16H20N4O2S/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20(19-14)16(17)23/h6-7,9,18H,3-5,8H2,1-2H3,(H2,17,23)
InChIKeyGBFJHEIZCQFTQC-UHFFFAOYSA-N
XLogP2.41
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (CID 3880317) is 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is COc1ccc(OC)c(-c2nn(C(N)=S)c3c2CCCCN3)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The InChIKey is GBFJHEIZCQFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-21-10-6-7-13(22-2)12(9-10)14-11-5-3-4-8-18-15(11)20(19-14)16(17)23/h6-7,9,18H,3-5,8H2,1-2H3,(H2,17,23).
What are the key properties of 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide has a molecular weight of 332.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 3880317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).