3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea

C16H22N4OS — CID 761224

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4OS/c1-5-19(6-2)16(22)17-14-12(3)18(4)20(15(14)21)13-10-8-7-9-11-13/h7-11H,5-6H2,1-4H3,(H,17,22)
InChIKeyRFMYFXPTGJOZNB-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea (PubChem CID 761224) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea
PubChem CID761224
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4OS/c1-5-19(6-2)16(22)17-14-12(3)18(4)20(15(14)21)13-10-8-7-9-11-13/h7-11H,5-6H2,1-4H3,(H,17,22)
InChIKeyRFMYFXPTGJOZNB-UHFFFAOYSA-N
XLogP2.52
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.52
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 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea (CID 761224) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea is CCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea?
The InChIKey is RFMYFXPTGJOZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-5-19(6-2)16(22)17-14-12(3)18(4)20(15(14)21)13-10-8-7-9-11-13/h7-11H,5-6H2,1-4H3,(H,17,22).
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea has a molecular weight of 318.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-diethylthiourea is sourced from PubChem (CID 761224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).