4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide

C19H19F2N5OS — CID 154674371

IUPAC4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide
SMILESCN1CCC(NCc2ccnc(N)c2)=C(C(=S)Nc2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H19F2N5OS/c1-26-7-5-14(24-10-11-4-6-23-16(22)8-11)17(19(26)27)18(28)25-15-9-12(20)2-3-13(15)21/h2-4,6,8-9,24H,5,7,10H2,1H3,(H2,22,23)(H,25,28)
InChIKeyMARXAHQFLGJAMI-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.59
Rot. Bonds5

About 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide

4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide (PubChem CID 154674371) has the molecular formula C19H19F2N5OS and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide.

Molecular Properties

Compound Name4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide
PubChem CID154674371
Molecular FormulaC19H19F2N5OS
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide
SMILESCN1CCC(NCc2ccnc(N)c2)=C(C(=S)Nc2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H19F2N5OS/c1-26-7-5-14(24-10-11-4-6-23-16(22)8-11)17(19(26)27)18(28)25-15-9-12(20)2-3-13(15)21/h2-4,6,8-9,24H,5,7,10H2,1H3,(H2,22,23)(H,25,28)
InChIKeyMARXAHQFLGJAMI-UHFFFAOYSA-N
XLogP2.59
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613201
2-[(2-amino-4-pyridinyl)methylamino]phenol
CID 105468629
2,4-difluoro-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 62096658
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
1-(2,5-difluorophenyl)-3-methylthiourea
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2-(aminomethyl)-N-(2,5-difluorophenyl)pyridine-4-carboxamide
CID 114325502
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
N-(2,5-difluorophenyl)-3-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]propanamide
CID 91837450
1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8668962
4-N-[(2,5-difluorophenyl)methyl]pyridine-2,4-diamine
CID 113367849
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
pyridin-4-ylmethyl N-(2,5-difluorophenyl)carbamate
CID 134113794

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The IUPAC name of 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide (CID 154674371) is 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide.
What is the SMILES notation for 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The canonical SMILES for 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide is CN1CCC(NCc2ccnc(N)c2)=C(C(=S)Nc2cc(F)ccc2F)C1=O.
What is the InChIKey of 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide?
The InChIKey is MARXAHQFLGJAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5OS/c1-26-7-5-14(24-10-11-4-6-23-16(22)8-11)17(19(26)27)18(28)25-15-9-12(20)2-3-13(15)21/h2-4,6,8-9,24H,5,7,10H2,1H3,(H2,22,23)(H,25,28).
What are the key properties of 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide?
4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide has a molecular weight of 403.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-pyridinyl)methylamino]-N-(2,5-difluorophenyl)-1-methyl-6-oxo-2,3-dihydropyridine-5-carbothioamide is sourced from PubChem (CID 154674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).