1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C22H26N4OS — CID 19343777

IUPAC1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C22H26N4OS/c1-5-17-9-11-19(12-10-17)23-22(28)24-21-15(2)25-26(16(21)3)14-18-7-6-8-20(13-18)27-4/h6-13H,5,14H2,1-4H3,(H2,23,24,28)
InChIKeyVFZFDMYHKIEGOD-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.93
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343777) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19343777
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C22H26N4OS/c1-5-17-9-11-19(12-10-17)23-22(28)24-21-15(2)25-26(16(21)3)14-18-7-6-8-20(13-18)27-4/h6-13H,5,14H2,1-4H3,(H2,23,24,28)
InChIKeyVFZFDMYHKIEGOD-UHFFFAOYSA-N
XLogP4.93
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579
1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19343774
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19679179
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19342997

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343777) is 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(OC)c3)c2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is VFZFDMYHKIEGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-17-9-11-19(12-10-17)23-22(28)24-21-15(2)25-26(16(21)3)14-18-7-6-8-20(13-18)27-4/h6-13H,5,14H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 394.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).