2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide

C14H22N2O2S — CID 114513551

IUPAC2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCC1CC2C(=O)N(CCC(C)(C)C(N)=S)C(=O)C2C1
InChIInChI=1S/C14H22N2O2S/c1-8-6-9-10(7-8)12(18)16(11(9)17)5-4-14(2,3)13(15)19/h8-10H,4-7H2,1-3H3,(H2,15,19)
InChIKeyHPZVBSLOSMTXHG-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.72
Rot. Bonds4

About 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide

2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (PubChem CID 114513551) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
PubChem CID114513551
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCC1CC2C(=O)N(CCC(C)(C)C(N)=S)C(=O)C2C1
InChIInChI=1S/C14H22N2O2S/c1-8-6-9-10(7-8)12(18)16(11(9)17)5-4-14(2,3)13(15)19/h8-10H,4-7H2,1-3H3,(H2,15,19)
InChIKeyHPZVBSLOSMTXHG-UHFFFAOYSA-N
XLogP1.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide
CID 79506060
3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513834
2-(2-bromoethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512941
2-(5-amino-4,4-dimethylpentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512557
2,2-dimethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanethioamide
CID 65248880
4-(3,5-dioxomorpholin-4-yl)-2,2-dimethylbutanethioamide
CID 65248821
2,2-dimethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)butanethioamide
CID 65248712
2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114392312
2-(5-aminopentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391513
4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66084496
6-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(methylamino)hexanamide
CID 64836259
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,2-dimethylbutanethioamide
CID 65248645

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (CID 114513551) is 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is CC1CC2C(=O)N(CCC(C)(C)C(N)=S)C(=O)C2C1.
What is the InChIKey of 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The InChIKey is HPZVBSLOSMTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-8-6-9-10(7-8)12(18)16(11(9)17)5-4-14(2,3)13(15)19/h8-10H,4-7H2,1-3H3,(H2,15,19).
What are the key properties of 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide has a molecular weight of 282.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is sourced from PubChem (CID 114513551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).