1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea

C19H18N4OS — CID 137073798

IUPAC1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
SMILESCc1cccc(-n2[nH]c(C)c(C=NC(=S)Nc3ccccc3)c2=O)c1
InChIInChI=1S/C19H18N4OS/c1-13-7-6-10-16(11-13)23-18(24)17(14(2)22-23)12-20-19(25)21-15-8-4-3-5-9-15/h3-12,22H,1-2H3,(H,21,25)
InChIKeySCOWTRUDHWSETO-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.60
Rot. Bonds3

About 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea

1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea (PubChem CID 137073798) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
PubChem CID137073798
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
SMILESCc1cccc(-n2[nH]c(C)c(C=NC(=S)Nc3ccccc3)c2=O)c1
InChIInChI=1S/C19H18N4OS/c1-13-7-6-10-16(11-13)23-18(24)17(14(2)22-23)12-20-19(25)21-15-8-4-3-5-9-15/h3-12,22H,1-2H3,(H,21,25)
InChIKeySCOWTRUDHWSETO-UHFFFAOYSA-N
XLogP3.60
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-naphthalen-1-ylurea
CID 137074452
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 5235194
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
5-methyl-2-(3-methylphenyl)-4-[[(4-methylphenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 137070239
4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137073523
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
CID 136689254
(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 135643830
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135643359
4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074209
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea?
The IUPAC name of 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea (CID 137073798) is 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea?
The canonical SMILES for 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea is Cc1cccc(-n2[nH]c(C)c(C=NC(=S)Nc3ccccc3)c2=O)c1.
What is the InChIKey of 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea?
The InChIKey is SCOWTRUDHWSETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-7-6-10-16(11-13)23-18(24)17(14(2)22-23)12-20-19(25)21-15-8-4-3-5-9-15/h3-12,22H,1-2H3,(H,21,25).
What are the key properties of 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea?
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea has a molecular weight of 350.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea is sourced from PubChem (CID 137073798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).