2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide

C13H19N3O2S2 — CID 2982169

IUPAC2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C
InChIInChI=1S/C13H19N3O2S2/c1-6-7(2)20-10(8(6)9(14)17)15-12(19)16-11(18)13(3,4)5/h1-5H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyZLXCIQARLZIOIH-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.32
Rot. Bonds2

About 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide

2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide (PubChem CID 2982169) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide
PubChem CID2982169
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C
InChIInChI=1S/C13H19N3O2S2/c1-6-7(2)20-10(8(6)9(14)17)15-12(19)16-11(18)13(3,4)5/h1-5H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyZLXCIQARLZIOIH-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
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 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide (CID 2982169) is 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)C(C)(C)C)c(C(N)=O)c1C.
What is the InChIKey of 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is ZLXCIQARLZIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-6-7(2)20-10(8(6)9(14)17)15-12(19)16-11(18)13(3,4)5/h1-5H3,(H2,14,17)(H2,15,16,18,19).
What are the key properties of 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide?
2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 313.45 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 2982169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).