2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide

C9H18N2O2S2 — CID 79579686

IUPAC2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
SMILESCCC(C)(C(N)=S)N1CC(C)CS1(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-4-9(3,8(10)14)11-5-7(2)6-15(11,12)13/h7H,4-6H2,1-3H3,(H2,10,14)
InChIKeyDVDNCEMLHCEOGM-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.72
Rot. Bonds3

About 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide

2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide (PubChem CID 79579686) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
PubChem CID79579686
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
SMILESCCC(C)(C(N)=S)N1CC(C)CS1(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-4-9(3,8(10)14)11-5-7(2)6-15(11,12)13/h7H,4-6H2,1-3H3,(H2,10,14)
InChIKeyDVDNCEMLHCEOGM-UHFFFAOYSA-N
XLogP0.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The IUPAC name of 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide (CID 79579686) is 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The canonical SMILES for 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide is CCC(C)(C(N)=S)N1CC(C)CS1(=O)=O.
What is the InChIKey of 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
The InChIKey is DVDNCEMLHCEOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-4-9(3,8(10)14)11-5-7(2)6-15(11,12)13/h7H,4-6H2,1-3H3,(H2,10,14).
What are the key properties of 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide?
2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide has a molecular weight of 250.39 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide is sourced from PubChem (CID 79579686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).