1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide

C16H26N2O2S — CID 61124712

IUPAC1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCCC1(CC)CC(=O)N(C2(C(N)=S)CCC(C)CC2)C1=O
InChIInChI=1S/C16H26N2O2S/c1-4-15(5-2)10-12(19)18(14(15)20)16(13(17)21)8-6-11(3)7-9-16/h11H,4-10H2,1-3H3,(H2,17,21)
InChIKeyYIOOXMDRCQCRTF-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.79
Rot. Bonds4

About 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide

1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61124712) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
PubChem CID61124712
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCCC1(CC)CC(=O)N(C2(C(N)=S)CCC(C)CC2)C1=O
InChIInChI=1S/C16H26N2O2S/c1-4-15(5-2)10-12(19)18(14(15)20)16(13(17)21)8-6-11(3)7-9-16/h11H,4-10H2,1-3H3,(H2,17,21)
InChIKeyYIOOXMDRCQCRTF-UHFFFAOYSA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.79
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

1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 61291676
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 79875974
3,3-diethyl-1-[1-(hydroxymethyl)cyclopentyl]pyrrolidine-2,5-dione
CID 55082024
1-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)cyclopentane-1-carbothioamide
CID 61123119
1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122122
1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058
1-[4-(aminomethyl)oxan-4-yl]-3,3-diethylpyrrolidine-2,5-dione
CID 106301495
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
CID 61124904

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide (CID 61124712) is 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide is CCC1(CC)CC(=O)N(C2(C(N)=S)CCC(C)CC2)C1=O.
What is the InChIKey of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is YIOOXMDRCQCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-15(5-2)10-12(19)18(14(15)20)16(13(17)21)8-6-11(3)7-9-16/h11H,4-10H2,1-3H3,(H2,17,21).
What are the key properties of 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide?
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 310.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).