N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide

C17H22N4O2S — CID 5070278

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide
SMILESCc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H22N4O2S/c1-11(2)10-14(22)18-17(24)19-15-12(3)20(4)21(16(15)23)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H2,18,19,22,24)
InChIKeyCZLZGLVXYFSFJQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.34
Rot. Bonds4

About N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide (PubChem CID 5070278) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide
PubChem CID5070278
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide
SMILESCc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H22N4O2S/c1-11(2)10-14(22)18-17(24)19-15-12(3)20(4)21(16(15)23)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H2,18,19,22,24)
InChIKeyCZLZGLVXYFSFJQ-UHFFFAOYSA-N
XLogP2.34
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide (CID 5070278) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide is Cc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide?
The InChIKey is CZLZGLVXYFSFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(2)10-14(22)18-17(24)19-15-12(3)20(4)21(16(15)23)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H2,18,19,22,24).
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide has a molecular weight of 346.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 5070278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).