1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

C23H22N4O2S — CID 19399204

IUPAC1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c(OC)c1
InChIInChI=1S/C23H22N4O2S/c1-28-18-10-11-20(21(14-18)29-2)24-23(30)25-22-12-13-27(26-22)15-17-8-5-7-16-6-3-4-9-19(16)17/h3-14H,15H2,1-2H3,(H2,24,25,26,30)
InChIKeyHEQNWIGNECSVOO-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.91
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (PubChem CID 19399204) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
PubChem CID19399204
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c(OC)c1
InChIInChI=1S/C23H22N4O2S/c1-28-18-10-11-20(21(14-18)29-2)24-23(30)25-22-12-13-27(26-22)15-17-8-5-7-16-6-3-4-9-19(16)17/h3-14H,15H2,1-2H3,(H2,24,25,26,30)
InChIKeyHEQNWIGNECSVOO-UHFFFAOYSA-N
XLogP4.91
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.91
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058
4-methoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 17022744
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[(2,6-dimethoxyphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]pyrazole-3-carboxamide
CID 19277188
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
1-(furan-2-ylmethyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399186

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (CID 19399204) is 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is COc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The InChIKey is HEQNWIGNECSVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-28-18-10-11-20(21(14-18)29-2)24-23(30)25-22-12-13-27(26-22)15-17-8-5-7-16-6-3-4-9-19(16)17/h3-14H,15H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea has a molecular weight of 418.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is sourced from PubChem (CID 19399204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).