1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea

C21H17F3N4O2S — CID 20850313

IUPAC1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O)c1ccccc1
InChIInChI=1S/C21H17F3N4O2S/c22-21(23,24)15-7-4-6-14(12-15)13-27-11-5-10-17(19(27)30)18(29)26-28(20(25)31)16-8-2-1-3-9-16/h1-12H,13H2,(H2,25,31)(H,26,29)
InChIKeyAVCMESQAOBIJFQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.31
Rot. Bonds4

About 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea

1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea (PubChem CID 20850313) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea
PubChem CID20850313
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O)c1ccccc1
InChIInChI=1S/C21H17F3N4O2S/c22-21(23,24)15-7-4-6-14(12-15)13-27-11-5-10-17(19(27)30)18(29)26-28(20(25)31)16-8-2-1-3-9-16/h1-12H,13H2,(H2,25,31)(H,26,29)
InChIKeyAVCMESQAOBIJFQ-UHFFFAOYSA-N
XLogP3.31
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26843705
N-(2,6-dimethylphenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 7598829
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 7598862
1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 22307824
N-methyl-1-[(3-methylphenyl)methyl]-2-oxo-N-phenylpyridine-3-carboxamide
CID 7598420
N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 22582914
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3651212
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]ethanol
CID 79107382
2-oxo-N-pyridin-4-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 70804901

Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea?
The IUPAC name of 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea (CID 20850313) is 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea.
What is the SMILES notation for 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea?
The canonical SMILES for 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea is NC(=S)N(NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O)c1ccccc1.
What is the InChIKey of 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea?
The InChIKey is AVCMESQAOBIJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c22-21(23,24)15-7-4-6-14(12-15)13-27-11-5-10-17(19(27)30)18(29)26-28(20(25)31)16-8-2-1-3-9-16/h1-12H,13H2,(H2,25,31)(H,26,29).
What are the key properties of 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea?
1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea has a molecular weight of 446.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]-1-phenylthiourea is sourced from PubChem (CID 20850313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).