5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide

C11H16N2OS2 — CID 89198094

IUPAC5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide
SMILESCCC(=O)c1nc(C(N)=S)sc1CC(C)C
InChIInChI=1S/C11H16N2OS2/c1-4-7(14)9-8(5-6(2)3)16-11(13-9)10(12)15/h6H,4-5H2,1-3H3,(H2,12,15)
InChIKeyUPVSVVQVGGGWNJ-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.57
Rot. Bonds5

About 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide

5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide (PubChem CID 89198094) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide
PubChem CID89198094
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide
SMILESCCC(=O)c1nc(C(N)=S)sc1CC(C)C
InChIInChI=1S/C11H16N2OS2/c1-4-7(14)9-8(5-6(2)3)16-11(13-9)10(12)15/h6H,4-5H2,1-3H3,(H2,12,15)
InChIKeyUPVSVVQVGGGWNJ-UHFFFAOYSA-N
XLogP2.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.57
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 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide?
The IUPAC name of 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide (CID 89198094) is 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide.
What is the SMILES notation for 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide?
The canonical SMILES for 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide is CCC(=O)c1nc(C(N)=S)sc1CC(C)C.
What is the InChIKey of 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide?
The InChIKey is UPVSVVQVGGGWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-4-7(14)9-8(5-6(2)3)16-11(13-9)10(12)15/h6H,4-5H2,1-3H3,(H2,12,15).
What are the key properties of 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide?
5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide has a molecular weight of 256.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-propanoyl-1,3-thiazole-2-carbothioamide is sourced from PubChem (CID 89198094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).