N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide

C16H20N4O2S — CID 741654

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide
SMILESCc1c(NC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H20N4O2S/c1-12-14(17-16(23)19-8-10-22-11-9-19)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,23)
InChIKeyQCTFIPXPNUSWCO-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.51
Rot. Bonds2

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide (PubChem CID 741654) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide
PubChem CID741654
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide
SMILESCc1c(NC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H20N4O2S/c1-12-14(17-16(23)19-8-10-22-11-9-19)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,23)
InChIKeyQCTFIPXPNUSWCO-UHFFFAOYSA-N
XLogP1.51
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide (CID 741654) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide is Cc1c(NC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide?
The InChIKey is QCTFIPXPNUSWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-14(17-16(23)19-8-10-22-11-9-19)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,17,23).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)morpholine-4-carbothioamide has a molecular weight of 332.43 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 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)morpholine-4-carbothioamide is sourced from PubChem (CID 741654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).