1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea

C16H20N4OS — CID 701932

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H20N4OS/c1-11(2)10-17-16(22)18-14-12(3)19(4)20(15(14)21)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3,(H2,17,18,22)
InChIKeyPXIVHGPQMIGXBP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.35
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 701932) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID701932
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H20N4OS/c1-11(2)10-17-16(22)18-14-12(3)19(4)20(15(14)21)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3,(H2,17,18,22)
InChIKeyPXIVHGPQMIGXBP-UHFFFAOYSA-N
XLogP2.35
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea (CID 701932) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is PXIVHGPQMIGXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11(2)10-17-16(22)18-14-12(3)19(4)20(15(14)21)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3,(H2,17,18,22).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 701932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).