1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide

C10H16N2O3S2 — CID 79875812

IUPAC1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide
SMILESCC1(C)C(=O)N(C2(C(N)=S)CCCC2)S1(=O)=O
InChIInChI=1S/C10H16N2O3S2/c1-9(2)8(13)12(17(9,14)15)10(7(11)16)5-3-4-6-10/h3-6H2,1-2H3,(H2,11,16)
InChIKeyYBPOMJVMKRUZPM-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.54
Rot. Bonds2

About 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide (PubChem CID 79875812) has the molecular formula C10H16N2O3S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide
PubChem CID79875812
Molecular FormulaC10H16N2O3S2
Molecular Weight276.38 g/mol
Exact Mass276.06
IUPAC Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide
SMILESCC1(C)C(=O)N(C2(C(N)=S)CCCC2)S1(=O)=O
InChIInChI=1S/C10H16N2O3S2/c1-9(2)8(13)12(17(9,14)15)10(7(11)16)5-3-4-6-10/h3-6H2,1-2H3,(H2,11,16)
InChIKeyYBPOMJVMKRUZPM-UHFFFAOYSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 79875974
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
CID 79875625
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
CID 64837060
1-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)cyclopentane-1-carbothioamide
CID 61123119
2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid
CID 79874270
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
1-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
CID 61123775
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
CID 61124904
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide
CID 79876303
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
CID 61123583
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide (CID 79875812) is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide is CC1(C)C(=O)N(C2(C(N)=S)CCCC2)S1(=O)=O.
What is the InChIKey of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide?
The InChIKey is YBPOMJVMKRUZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S2/c1-9(2)8(13)12(17(9,14)15)10(7(11)16)5-3-4-6-10/h3-6H2,1-2H3,(H2,11,16).
What are the key properties of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide?
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide has a molecular weight of 276.38 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide is sourced from PubChem (CID 79875812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).