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

C20H22N4OS — CID 1342350

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C20H22N4OS/c1-13-9-8-12-17(14(13)2)21-20(26)22-18-15(3)23(4)24(19(18)25)16-10-6-5-7-11-16/h5-12H,1-4H3,(H2,21,22,26)
InChIKeyXHCPTMLBNWQBSE-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.91
Rot. Bonds3

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea (PubChem CID 1342350) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea
PubChem CID1342350
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C20H22N4OS/c1-13-9-8-12-17(14(13)2)21-20(26)22-18-15(3)23(4)24(19(18)25)16-10-6-5-7-11-16/h5-12H,1-4H3,(H2,21,22,26)
InChIKeyXHCPTMLBNWQBSE-UHFFFAOYSA-N
XLogP3.91
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.91
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 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea (CID 1342350) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is XHCPTMLBNWQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-9-8-12-17(14(13)2)21-20(26)22-18-15(3)23(4)24(19(18)25)16-10-6-5-7-11-16/h5-12H,1-4H3,(H2,21,22,26).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 366.49 g/mol, XLogP of 3.91, 3 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-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 1342350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).