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

C18H19N5OS — CID 3057093

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C18H19N5OS/c1-12-9-10-19-15(11-12)20-18(25)21-16-13(2)22(3)23(17(16)24)14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,19,20,21,25)
InChIKeyOCJNMHHYMKNSAH-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.00
Rot. Bonds3

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 3057093) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID3057093
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C18H19N5OS/c1-12-9-10-19-15(11-12)20-18(25)21-16-13(2)22(3)23(17(16)24)14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,19,20,21,25)
InChIKeyOCJNMHHYMKNSAH-UHFFFAOYSA-N
XLogP3.00
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,5-dimethyl-2-phenyl-4-((pyridin-4-ylmethylene)amino)-1H-pyrazol-3(2H)-one
CID 544872
N-(4-methylphenyl)-N'-2-pyridinylethanediamide
CID 2245812
N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 4797946
5-methyl-N-(3-methylphenyl)-3-oxo-2-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 25098140
5-methyl-N-(4-methylphenyl)-3-oxo-2-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 25098141
N-(3-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 45361874
3-methyl-1-(4-methylphenyl)-4-{(E)-[(5-methylpyridin-2-yl)imino]methyl}-1H-pyrazol-5-ol
CID 914537
N-Pyridin-2-yl-3-(o-tolylaminooxalyl-hydrazono)-butyramide
CID 9591332
(3E)-3-(2-{[(3-methylphenyl)amino](oxo)acetyl}hydrazinylidene)-N-(4-methylpyridin-2-yl)butanamide
CID 9592196
3-methyl-4-{(E)-[(5-methylpyridin-2-yl)imino]methyl}-1-phenyl-1H-pyrazol-5-ol
CID 759053
5-[(4-methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one
CID 2962122
5-[(5-methylpyridin-2-yl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one
CID 4274228

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea (CID 3057093) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(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-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is OCJNMHHYMKNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12-9-10-19-15(11-12)20-18(25)21-16-13(2)22(3)23(17(16)24)14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,19,20,21,25).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 353.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3057093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).