1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea

C16H22N4S — CID 19325073

IUPAC1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCc2cnn(CC)c2C)cc1
InChIInChI=1S/C16H22N4S/c1-4-13-6-8-15(9-7-13)19-16(21)17-10-14-11-18-20(5-2)12(14)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21)
InChIKeyMFYSSJRHHZHPDG-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.26
Rot. Bonds5

About 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea

1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea (PubChem CID 19325073) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea
PubChem CID19325073
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCc2cnn(CC)c2C)cc1
InChIInChI=1S/C16H22N4S/c1-4-13-6-8-15(9-7-13)19-16(21)17-10-14-11-18-20(5-2)12(14)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21)
InChIKeyMFYSSJRHHZHPDG-UHFFFAOYSA-N
XLogP3.26
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.26
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19325050
1-(4-chlorophenyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea
CID 17378582
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
1-(4-ethylphenyl)-3-(furan-3-ylmethyl)thiourea
CID 58752896
4-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340392
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]butanamide
CID 19290534
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea (CID 19325073) is 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NCc2cnn(CC)c2C)cc1.
What is the InChIKey of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea?
The InChIKey is MFYSSJRHHZHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-13-6-8-15(9-7-13)19-16(21)17-10-14-11-18-20(5-2)12(14)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea?
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19325073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).