4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide

C8H12N2OS2 — CID 43287103

IUPAC4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide
SMILESCc1csc(=O)n1CCCC(N)=S
InChIInChI=1S/C8H12N2OS2/c1-6-5-13-8(11)10(6)4-2-3-7(9)12/h5H,2-4H2,1H3,(H2,9,12)
InChIKeySVUPDLJZAODGFK-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.28
Rot. Bonds4

About 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide

4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide (PubChem CID 43287103) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide.

Molecular Properties

Compound Name4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide
PubChem CID43287103
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide
SMILESCc1csc(=O)n1CCCC(N)=S
InChIInChI=1S/C8H12N2OS2/c1-6-5-13-8(11)10(6)4-2-3-7(9)12/h5H,2-4H2,1H3,(H2,9,12)
InChIKeySVUPDLJZAODGFK-UHFFFAOYSA-N
XLogP1.28
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.28
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 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide?
The IUPAC name of 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide (CID 43287103) is 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide.
What is the SMILES notation for 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide?
The canonical SMILES for 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide is Cc1csc(=O)n1CCCC(N)=S.
What is the InChIKey of 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide?
The InChIKey is SVUPDLJZAODGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-6-5-13-8(11)10(6)4-2-3-7(9)12/h5H,2-4H2,1H3,(H2,9,12).
What are the key properties of 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide?
4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide has a molecular weight of 216.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanethioamide is sourced from PubChem (CID 43287103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).