4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

C16H20N4O2S — CID 137282056

IUPAC4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)S(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)23(22)11-6-4-10(5-7-11)20-14(18)13-12(17)8-9-19-15(13)21/h4-9H,1-3H3,(H2,18,20)(H3,17,19,21)
InChIKeyZOHARCCIDAIKDM-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.90
Rot. Bonds3

About 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282056) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282056
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)S(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-16(2,3)23(22)11-6-4-10(5-7-11)20-14(18)13-12(17)8-9-19-15(13)21/h4-9H,1-3H3,(H2,18,20)(H3,17,19,21)
InChIKeyZOHARCCIDAIKDM-UHFFFAOYSA-N
XLogP1.90
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzenesulfonyl-phenylamino)-3-hydroxy-N-isopropyl-isothiazole-4-carboxamidine
CID 44445409
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(2S)-5-(2-methylsulfonylethylamino)heptan-2-yl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176705
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176748
(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176809
(E)-3-[[4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176818
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282113
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282115
tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288510
N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288511
(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556325
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713103

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282056) is 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)S(=O)c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1.
What is the InChIKey of 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is ZOHARCCIDAIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-16(2,3)23(22)11-6-4-10(5-7-11)20-14(18)13-12(17)8-9-19-15(13)21/h4-9H,1-3H3,(H2,18,20)(H3,17,19,21).
What are the key properties of 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 332.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).