2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide

C16H28N2OS — CID 115559919

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide
SMILESCCCC(CCC)(C(=O)N1CC2CCCC2C1)C(N)=S
InChIInChI=1S/C16H28N2OS/c1-3-8-16(9-4-2,14(17)20)15(19)18-10-12-6-5-7-13(12)11-18/h12-13H,3-11H2,1-2H3,(H2,17,20)
InChIKeyGVZZWZZOCLMZHA-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.12
Rot. Bonds6

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide (PubChem CID 115559919) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide
PubChem CID115559919
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide
SMILESCCCC(CCC)(C(=O)N1CC2CCCC2C1)C(N)=S
InChIInChI=1S/C16H28N2OS/c1-3-8-16(9-4-2,14(17)20)15(19)18-10-12-6-5-7-13(12)11-18/h12-13H,3-11H2,1-2H3,(H2,17,20)
InChIKeyGVZZWZZOCLMZHA-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.12
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 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide (CID 115559919) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide is CCCC(CCC)(C(=O)N1CC2CCCC2C1)C(N)=S.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide?
The InChIKey is GVZZWZZOCLMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-3-8-16(9-4-2,14(17)20)15(19)18-10-12-6-5-7-13(12)11-18/h12-13H,3-11H2,1-2H3,(H2,17,20).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide has a molecular weight of 296.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide is sourced from PubChem (CID 115559919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).