N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide

C9H14N4OS — CID 79500593

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C9H14N4OS/c1-5(2)9(14)12-8-6(7(10)15)4-11-13(8)3/h4-5H,1-3H3,(H2,10,15)(H,12,14)
InChIKeyRYOIKTHZEHYRCD-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.65
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide (PubChem CID 79500593) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
PubChem CID79500593
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C9H14N4OS/c1-5(2)9(14)12-8-6(7(10)15)4-11-13(8)3/h4-5H,1-3H3,(H2,10,15)(H,12,14)
InChIKeyRYOIKTHZEHYRCD-UHFFFAOYSA-N
XLogP0.65
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide (CID 79500593) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide is CC(C)C(=O)Nc1c(C(N)=S)cnn1C.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide?
The InChIKey is RYOIKTHZEHYRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-5(2)9(14)12-8-6(7(10)15)4-11-13(8)3/h4-5H,1-3H3,(H2,10,15)(H,12,14).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide has a molecular weight of 226.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide is sourced from PubChem (CID 79500593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).