1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea

C20H22N4S — CID 19342405

IUPAC1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)Nc2ccccc2)c1C
InChIInChI=1S/C20H22N4S/c1-14-9-7-8-10-17(14)13-24-16(3)19(15(2)23-24)22-20(25)21-18-11-5-4-6-12-18/h4-12H,13H2,1-3H3,(H2,21,22,25)
InChIKeyOUQRMJALWMZAFA-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.67
Rot. Bonds4

About 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea (PubChem CID 19342405) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
PubChem CID19342405
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)Nc2ccccc2)c1C
InChIInChI=1S/C20H22N4S/c1-14-9-7-8-10-17(14)13-24-16(3)19(15(2)23-24)22-20(25)21-18-11-5-4-6-12-18/h4-12H,13H2,1-3H3,(H2,21,22,25)
InChIKeyOUQRMJALWMZAFA-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-(tert-butylamino)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 4777453
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19342404
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
CID 19583484
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19676957
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea (CID 19342405) is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2ccccc2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea?
The InChIKey is OUQRMJALWMZAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-14-9-7-8-10-17(14)13-24-16(3)19(15(2)23-24)22-20(25)21-18-11-5-4-6-12-18/h4-12H,13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea?
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea is sourced from PubChem (CID 19342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).