1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea

C23H28N4O2S — CID 19344201

IUPAC1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cc(C)ccc3C)cn2)cc1OCC
InChIInChI=1S/C23H28N4O2S/c1-5-28-21-10-9-18(12-22(21)29-6-2)14-27-15-19(13-24-27)25-23(30)26-20-11-16(3)7-8-17(20)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,30)
InChIKeyIIXHIHIVZDZRAO-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.15
Rot. Bonds8

About 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 19344201) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID19344201
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cc(C)ccc3C)cn2)cc1OCC
InChIInChI=1S/C23H28N4O2S/c1-5-28-21-10-9-18(12-22(21)29-6-2)14-27-15-19(13-24-27)25-23(30)26-20-11-16(3)7-8-17(20)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,30)
InChIKeyIIXHIHIVZDZRAO-UHFFFAOYSA-N
XLogP5.15
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19344200
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344180
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19338428
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea (CID 19344201) is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea is CCOc1ccc(Cn2cc(NC(=S)Nc3cc(C)ccc3C)cn2)cc1OCC.
What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is IIXHIHIVZDZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-28-21-10-9-18(12-22(21)29-6-2)14-27-15-19(13-24-27)25-23(30)26-20-11-16(3)7-8-17(20)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea?
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 424.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 19344201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).