1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea

C20H22N4S — CID 19342665

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C20H22N4S/c1-14-9-11-18(12-10-14)21-20(25)22-19-15(2)23-24(16(19)3)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,21,22,25)
InChIKeyPEWUEBTXWFTZJW-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.67
Rot. Bonds4

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea (PubChem CID 19342665) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
PubChem CID19342665
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C20H22N4S/c1-14-9-11-18(12-10-14)21-20(25)22-19-15(2)23-24(16(19)3)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,21,22,25)
InChIKeyPEWUEBTXWFTZJW-UHFFFAOYSA-N
XLogP4.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19679458
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-prop-2-enylthiourea
CID 19679450

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea (CID 19342665) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is PEWUEBTXWFTZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-14-9-11-18(12-10-14)21-20(25)22-19-15(2)23-24(16(19)3)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 350.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19342665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).