3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide

C16H21N3S — CID 3004328

IUPAC3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide
SMILESNC(=S)N1N=C2CCCCCCC2C1c1ccccc1
InChIInChI=1S/C16H21N3S/c17-16(20)19-15(12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)18-19/h3-5,8-9,13,15H,1-2,6-7,10-11H2,(H2,17,20)
InChIKeyLZUFXUCJBCSOMY-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.61
Rot. Bonds1

About 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide

3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide (PubChem CID 3004328) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide
PubChem CID3004328
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide
SMILESNC(=S)N1N=C2CCCCCCC2C1c1ccccc1
InChIInChI=1S/C16H21N3S/c17-16(20)19-15(12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)18-19/h3-5,8-9,13,15H,1-2,6-7,10-11H2,(H2,17,20)
InChIKeyLZUFXUCJBCSOMY-UHFFFAOYSA-N
XLogP3.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide?
The IUPAC name of 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide (CID 3004328) is 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide.
What is the SMILES notation for 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide?
The canonical SMILES for 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide is NC(=S)N1N=C2CCCCCCC2C1c1ccccc1.
What is the InChIKey of 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide?
The InChIKey is LZUFXUCJBCSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c17-16(20)19-15(12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)18-19/h3-5,8-9,13,15H,1-2,6-7,10-11H2,(H2,17,20).
What are the key properties of 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide?
3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide has a molecular weight of 287.43 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,3a,4,5,6,7,8,9-octahydrocycloocta[c]pyrazole-2-carbothioamide is sourced from PubChem (CID 3004328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).