1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea

C20H22N4OS — CID 12005094

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H22N4OS/c1-13-9-8-10-14(2)17(13)21-20(26)22-18-15(3)23(4)24(19(18)25)16-11-6-5-7-12-16/h5-12H,1-4H3,(H2,21,22,26)
InChIKeyHEUIFFFEXBRANX-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.91
Rot. Bonds3

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 12005094) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID12005094
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H22N4OS/c1-13-9-8-10-14(2)17(13)21-20(26)22-18-15(3)23(4)24(19(18)25)16-11-6-5-7-12-16/h5-12H,1-4H3,(H2,21,22,26)
InChIKeyHEUIFFFEXBRANX-UHFFFAOYSA-N
XLogP3.91
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.91
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-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea
CID 735751
4H-Imidazo(4,5-c)quinolin-4-one, 1,2,3,5-tetrahydro-5-butyl-1-methyl-2-thioxo-
CID 3077038
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(4-ethylphenyl)urea
CID 1292869
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(3,4-dimethylphenyl)urea
CID 1305919
1-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 22430370
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(3-methylphenyl)urea
CID 909097
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)urea
CID 909951
N-(3-cyanophenyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 972446
N-(4-cyanophenyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2215592
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2,3-dimethylphenyl)urea
CID 22430344
3-(4-Antipyrinyl)-1-phenyl-2-thiourea
CID 679920
N-benzoyl-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
CID 981738

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea (CID 12005094) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is HEUIFFFEXBRANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-9-8-10-14(2)17(13)21-20(26)22-18-15(3)23(4)24(19(18)25)16-11-6-5-7-12-16/h5-12H,1-4H3,(H2,21,22,26).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 366.49 g/mol, XLogP of 3.91, 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-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 12005094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).