3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine

C13H12FN3O3S — CID 90134553

IUPAC3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
SMILESCOc1ccc(CSc2c([N+](=O)[O-])cnc(N)c2F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-20-9-4-2-8(3-5-9)7-21-12-10(17(18)19)6-16-13(15)11(12)14/h2-6H,7H2,1H3,(H2,15,16)
InChIKeyTWBKTEKYACHWTN-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.01
Rot. Bonds5

About 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine

3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine (PubChem CID 90134553) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
PubChem CID90134553
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
SMILESCOc1ccc(CSc2c([N+](=O)[O-])cnc(N)c2F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-20-9-4-2-8(3-5-9)7-21-12-10(17(18)19)6-16-13(15)11(12)14/h2-6H,7H2,1H3,(H2,15,16)
InChIKeyTWBKTEKYACHWTN-UHFFFAOYSA-N
XLogP3.01
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine
CID 63273381
5-(6-fluoro-3-pyridinyl)-6-methoxy-3-nitropyridin-2-amine
CID 146296358
3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
CID 166491033
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43301452
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine (CID 90134553) is 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine is COc1ccc(CSc2c([N+](=O)[O-])cnc(N)c2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine?
The InChIKey is TWBKTEKYACHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-20-9-4-2-8(3-5-9)7-21-12-10(17(18)19)6-16-13(15)11(12)14/h2-6H,7H2,1H3,(H2,15,16).
What are the key properties of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine?
3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine has a molecular weight of 309.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 90134553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).