3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide

C8H12N2OS2 — CID 63312910

IUPAC3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide
SMILESCc1sc(=O)n(CCC(N)=S)c1C
InChIInChI=1S/C8H12N2OS2/c1-5-6(2)13-8(11)10(5)4-3-7(9)12/h3-4H2,1-2H3,(H2,9,12)
InChIKeyVSASLHNQYIMDPP-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.20
Rot. Bonds3

About 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide

3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide (PubChem CID 63312910) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide
PubChem CID63312910
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide
SMILESCc1sc(=O)n(CCC(N)=S)c1C
InChIInChI=1S/C8H12N2OS2/c1-5-6(2)13-8(11)10(5)4-3-7(9)12/h3-4H2,1-2H3,(H2,9,12)
InChIKeyVSASLHNQYIMDPP-UHFFFAOYSA-N
XLogP1.20
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide?
The IUPAC name of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide (CID 63312910) is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide.
What is the SMILES notation for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide?
The canonical SMILES for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide is Cc1sc(=O)n(CCC(N)=S)c1C.
What is the InChIKey of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide?
The InChIKey is VSASLHNQYIMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-5-6(2)13-8(11)10(5)4-3-7(9)12/h3-4H2,1-2H3,(H2,9,12).
What are the key properties of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide?
3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide has a molecular weight of 216.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanethioamide is sourced from PubChem (CID 63312910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).