1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea

C16H15F3N4O2S — CID 2766579

IUPAC1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N4O2S/c1-20-15(26)22-21-14(25)11-5-6-13(24)23(9-11)8-10-3-2-4-12(7-10)16(17,18)19/h2-7,9H,8H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyFGIJHTDWTRYFEI-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.65
Rot. Bonds3

About 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea

1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea (PubChem CID 2766579) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
PubChem CID2766579
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3N4O2S/c1-20-15(26)22-21-14(25)11-5-6-13(24)23(9-11)8-10-3-2-4-12(7-10)16(17,18)19/h2-7,9H,8H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyFGIJHTDWTRYFEI-UHFFFAOYSA-N
XLogP1.65
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
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

1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
CID 2764907
N-(2,6-dimethylphenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697298
N-(4-fluorophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697248
N-(3-fluorophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697243
N-(2-cyanophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697272
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 18582674
1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 3778980
5-N-cyclopropyl-3-N-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3,5-dicarboxamide
CID 126676097
1-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
CID 8671010
1-benzyl-N'-(4-fluorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370694
1-[(2-methylphenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 8671200
1-benzyl-N'-(4-chlorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea (CID 2766579) is 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea?
The InChIKey is FGIJHTDWTRYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-20-15(26)22-21-14(25)11-5-6-13(24)23(9-11)8-10-3-2-4-12(7-10)16(17,18)19/h2-7,9H,8H2,1H3,(H,21,25)(H2,20,22,26).
What are the key properties of 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea?
1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea has a molecular weight of 384.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 2766579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).