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

C13H22N4S — CID 5158976

IUPAC3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESCCC(CC)c1nn(C(N)=S)c2c1CCCCN2
InChIInChI=1S/C13H22N4S/c1-3-9(4-2)11-10-7-5-6-8-15-12(10)17(16-11)13(14)18/h9,15H,3-8H2,1-2H3,(H2,14,18)
InChIKeyLIAJHKIZNMGUMQ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.63
Rot. Bonds3

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

3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (PubChem CID 5158976) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
PubChem CID5158976
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESCCC(CC)c1nn(C(N)=S)c2c1CCCCN2
InChIInChI=1S/C13H22N4S/c1-3-9(4-2)11-10-7-5-6-8-15-12(10)17(16-11)13(14)18/h9,15H,3-8H2,1-2H3,(H2,14,18)
InChIKeyLIAJHKIZNMGUMQ-UHFFFAOYSA-N
XLogP2.63
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (CID 5158976) is 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is CCC(CC)c1nn(C(N)=S)c2c1CCCCN2.
What is the InChIKey of 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The InChIKey is LIAJHKIZNMGUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-3-9(4-2)11-10-7-5-6-8-15-12(10)17(16-11)13(14)18/h9,15H,3-8H2,1-2H3,(H2,14,18).
What are the key properties of 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 5158976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).