1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea

C20H22N4S — CID 17298835

IUPAC1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H22N4S/c1-15(2)17-8-10-18(11-9-17)22-20(25)23-19-12-21-24(14-19)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H2,22,23,25)
InChIKeySGHDVHMVUSIPOT-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.86
Rot. Bonds5

About 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea

1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 17298835) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID17298835
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H22N4S/c1-15(2)17-8-10-18(11-9-17)22-20(25)23-19-12-21-24(14-19)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H2,22,23,25)
InChIKeySGHDVHMVUSIPOT-UHFFFAOYSA-N
XLogP4.86
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.86
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-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea (CID 17298835) is 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)Nc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is SGHDVHMVUSIPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-15(2)17-8-10-18(11-9-17)22-20(25)23-19-12-21-24(14-19)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea?
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 350.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17298835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).