1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea

C19H20N4OS — CID 1341532

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C19H20N4OS/c1-13-8-7-9-15(12-13)20-19(25)21-17-14(2)22(3)23(18(17)24)16-10-5-4-6-11-16/h4-12H,1-3H3,(H2,20,21,25)
InChIKeyNQKQHJJEGBDIHL-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.60
Rot. Bonds3

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea (PubChem CID 1341532) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
PubChem CID1341532
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C19H20N4OS/c1-13-8-7-9-15(12-13)20-19(25)21-17-14(2)22(3)23(18(17)24)16-10-5-4-6-11-16/h4-12H,1-3H3,(H2,20,21,25)
InChIKeyNQKQHJJEGBDIHL-UHFFFAOYSA-N
XLogP3.60
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.60
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-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 4858127
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132266
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea
CID 25039554
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea (CID 1341532) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea?
The InChIKey is NQKQHJJEGBDIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-8-7-9-15(12-13)20-19(25)21-17-14(2)22(3)23(18(17)24)16-10-5-4-6-11-16/h4-12H,1-3H3,(H2,20,21,25).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea has a molecular weight of 352.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1341532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).