1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea

C20H22N4OS — CID 19343839

IUPAC1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2cnn(Cc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)22-20(26)23-18-12-21-24(14-18)13-16-5-4-6-19(11-16)25-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,26)
InChIKeyPOJGWTPXCQRBJD-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.31
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea

1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343839) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343839
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2cnn(Cc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)22-20(26)23-18-12-21-24(14-18)13-16-5-4-6-19(11-16)25-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,26)
InChIKeyPOJGWTPXCQRBJD-UHFFFAOYSA-N
XLogP4.31
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.31
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-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27518750
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19344151
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 17284912
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea (CID 19343839) is 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea is CCc1ccc(NC(=S)Nc2cnn(Cc3cccc(OC)c3)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is POJGWTPXCQRBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)22-20(26)23-18-12-21-24(14-18)13-16-5-4-6-19(11-16)25-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 366.49 g/mol, XLogP of 4.31, 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]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).