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

C19H21N5OS — CID 3057585

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C19H21N5OS/c1-12-10-13(2)20-16(11-12)21-19(26)22-17-14(3)23(4)24(18(17)25)15-8-6-5-7-9-15/h5-11H,1-4H3,(H2,20,21,22,26)
InChIKeyFBGPIEADKJHTQI-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.31
Rot. Bonds3

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 3057585) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID3057585
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C19H21N5OS/c1-12-10-13(2)20-16(11-12)21-19(26)22-17-14(3)23(4)24(18(17)25)15-8-6-5-7-9-15/h5-11H,1-4H3,(H2,20,21,22,26)
InChIKeyFBGPIEADKJHTQI-UHFFFAOYSA-N
XLogP3.31
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.31
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)-N-[(6-methylpyridin-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 884221
Urea, 1-(4-antipyrinyl)-3-(2-(5-methylpyridyl))-2-thio-
CID 3057092
Urea, 1-(4-antipyrinyl)-3-(2-(4-methylpyridyl))-2-thio-
CID 3057093
Urea, 1-(4-antipyrinyl)-3-(2-(6-methylpyridyl))-2-thio-
CID 3057094
Urea, 1-(4-antipyrinyl)-3-(2-pyridyl)-2-thio-
CID 3057096
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2089936
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 3384302
Cambridge id 6064732
CID 2883795
N-(6-methylpyridin-2-yl)-2-(6-oxo-4-phenyl-1,6-dihydropyrimidin-1-yl)acetamide
CID 25883766
4-Amino-5-(4-fluorophenyl)-1-methyl-2-(6-methyl-2-pyridinyl)pyrazol-3-one
CID 118336954
(E)-2-amino-3-(4-fluorophenyl)-3-(methylamino)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 144906094
2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 75523323

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 3057585) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is Cc1cc(C)nc(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-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is FBGPIEADKJHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-12-10-13(2)20-16(11-12)21-19(26)22-17-14(3)23(4)24(18(17)25)15-8-6-5-7-9-15/h5-11H,1-4H3,(H2,20,21,22,26).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 367.48 g/mol, XLogP of 3.31, 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-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3057585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).