3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide

C12H20N2OS — CID 115559909

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(C)(C(=O)N1CC2CCCC2C1)C(N)=S
InChIInChI=1S/C12H20N2OS/c1-12(2,10(13)16)11(15)14-6-8-4-3-5-9(8)7-14/h8-9H,3-7H2,1-2H3,(H2,13,16)
InChIKeyPONWJUMTOZYCRI-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.56
Rot. Bonds2

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide (PubChem CID 115559909) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
PubChem CID115559909
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(C)(C(=O)N1CC2CCCC2C1)C(N)=S
InChIInChI=1S/C12H20N2OS/c1-12(2,10(13)16)11(15)14-6-8-4-3-5-9(8)7-14/h8-9H,3-7H2,1-2H3,(H2,13,16)
InChIKeyPONWJUMTOZYCRI-UHFFFAOYSA-N
XLogP1.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 113399234
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2-propylpentanethioamide
CID 115559919
2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
CID 55224044
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-2,2-dimethylpropan-1-one;hydrochloride
CID 119788314
3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide
CID 106835948
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 102957856
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
CID 115559916
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 103750070
2-(2,2-dimethylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 126750153
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide (CID 115559909) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide is CC(C)(C(=O)N1CC2CCCC2C1)C(N)=S.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
The InChIKey is PONWJUMTOZYCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-12(2,10(13)16)11(15)14-6-8-4-3-5-9(8)7-14/h8-9H,3-7H2,1-2H3,(H2,13,16).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide has a molecular weight of 240.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide is sourced from PubChem (CID 115559909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).