1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

C23H22N4S — CID 19399205

IUPAC1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C23H22N4S/c1-2-17-10-12-20(13-11-17)24-23(28)25-22-14-15-27(26-22)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H2,24,25,26,28)
InChIKeyRWLAMFXRTHXPIK-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (PubChem CID 19399205) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
PubChem CID19399205
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C23H22N4S/c1-2-17-10-12-20(13-11-17)24-23(28)25-22-14-15-27(26-22)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H2,24,25,26,28)
InChIKeyRWLAMFXRTHXPIK-UHFFFAOYSA-N
XLogP5.46
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.46
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-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
1-(furan-2-ylmethyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399186
1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399204
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1-(2-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17299221
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (CID 19399205) is 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is CCc1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The InChIKey is RWLAMFXRTHXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-2-17-10-12-20(13-11-17)24-23(28)25-22-14-15-27(26-22)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea has a molecular weight of 386.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is sourced from PubChem (CID 19399205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).