1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

C20H22N4S — CID 17298831

IUPAC1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C20H22N4S/c1-16-7-9-18(10-8-16)15-24-14-12-19(23-24)22-20(25)21-13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3,(H2,21,22,23,25)
InChIKeyFEBIGCGOKBEFFA-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.77
Rot. Bonds6

About 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 17298831) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID17298831
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C20H22N4S/c1-16-7-9-18(10-8-16)15-24-14-12-19(23-24)22-20(25)21-13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3,(H2,21,22,23,25)
InChIKeyFEBIGCGOKBEFFA-UHFFFAOYSA-N
XLogP3.77
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.77
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]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
CID 4772393
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401194
3,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19284556
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 17298831) is 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is Cc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is FEBIGCGOKBEFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-16-7-9-18(10-8-16)15-24-14-12-19(23-24)22-20(25)21-13-11-17-5-3-2-4-6-17/h2-10,12,14H,11,13,15H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 350.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 17298831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).