1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea

C22H26N4O2S — CID 19344175

IUPAC1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cccc(C)c3)cn2)cc1OCC
InChIInChI=1S/C22H26N4O2S/c1-4-27-20-10-9-17(12-21(20)28-5-2)14-26-15-19(13-23-26)25-22(29)24-18-8-6-7-16(3)11-18/h6-13,15H,4-5,14H2,1-3H3,(H2,24,25,29)
InChIKeyRQIANLCXSRQNJN-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.85
Rot. Bonds8

About 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea (PubChem CID 19344175) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
PubChem CID19344175
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cccc(C)c3)cn2)cc1OCC
InChIInChI=1S/C22H26N4O2S/c1-4-27-20-10-9-17(12-21(20)28-5-2)14-26-15-19(13-23-26)25-22(29)24-18-8-6-7-16(3)11-18/h6-13,15H,4-5,14H2,1-3H3,(H2,24,25,29)
InChIKeyRQIANLCXSRQNJN-UHFFFAOYSA-N
XLogP4.85
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19344201
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-(3-methylphenyl)thiourea
CID 8659242
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344223
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-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19344014
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-(3-methylphenyl)thiourea?
The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea (CID 19344175) is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea is CCOc1ccc(Cn2cc(NC(=S)Nc3cccc(C)c3)cn2)cc1OCC.
What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea?
The InChIKey is RQIANLCXSRQNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-27-20-10-9-17(12-21(20)28-5-2)14-26-15-19(13-23-26)25-22(29)24-18-8-6-7-16(3)11-18/h6-13,15H,4-5,14H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea?
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 410.54 g/mol, XLogP of 4.85, 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 19344175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).