4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide

C19H18BrFN4OS — CID 175485022

IUPAC4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide
SMILESCc1c(F)cccc1N1CCC(NCc2ccncc2Br)=C(C(N)=S)C1=O
InChIInChI=1S/C19H18BrFN4OS/c1-11-14(21)3-2-4-16(11)25-8-6-15(17(18(22)27)19(25)26)24-9-12-5-7-23-10-13(12)20/h2-5,7,10,24H,6,8-9H2,1H3,(H2,22,27)
InChIKeyZWQNATZVUWINSH-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.36
Rot. Bonds5

About 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide

4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide (PubChem CID 175485022) has the molecular formula C19H18BrFN4OS and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide
PubChem CID175485022
Molecular FormulaC19H18BrFN4OS
Molecular Weight449.35 g/mol
Exact Mass448.04
IUPAC Name4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide
SMILESCc1c(F)cccc1N1CCC(NCc2ccncc2Br)=C(C(N)=S)C1=O
InChIInChI=1S/C19H18BrFN4OS/c1-11-14(21)3-2-4-16(11)25-8-6-15(17(18(22)27)19(25)26)24-9-12-5-7-23-10-13(12)20/h2-5,7,10,24H,6,8-9H2,1H3,(H2,22,27)
InChIKeyZWQNATZVUWINSH-UHFFFAOYSA-N
XLogP3.36
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-3-fluorophenyl)-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbothioamide
CID 175209540
tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 170554394
N-(3-fluoro-2-methoxyphenyl)-4-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155246365
N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155246380
6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 114700514
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
CID 118613437
N-(2-ethoxy-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566484
3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
CID 114700515
3-bromo-4-ethylpyridine
CID 13160533
N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566620
N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 164775103
2-amino-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114955918

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The IUPAC name of 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide (CID 175485022) is 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide.
What is the SMILES notation for 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The canonical SMILES for 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide is Cc1c(F)cccc1N1CCC(NCc2ccncc2Br)=C(C(N)=S)C1=O.
What is the InChIKey of 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The InChIKey is ZWQNATZVUWINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4OS/c1-11-14(21)3-2-4-16(11)25-8-6-15(17(18(22)27)19(25)26)24-9-12-5-7-23-10-13(12)20/h2-5,7,10,24H,6,8-9H2,1H3,(H2,22,27).
What are the key properties of 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide?
4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide has a molecular weight of 449.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-pyridinyl)methylamino]-1-(3-fluoro-2-methylphenyl)-6-oxo-2,3-dihydropyridine-5-carbothioamide is sourced from PubChem (CID 175485022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).