6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine

C13H13N3O3S — CID 43301452

IUPAC6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESCOc1ccc(CSc2ccc(N)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c1-19-12-4-2-9(6-11(12)16(17)18)8-20-13-5-3-10(14)7-15-13/h2-7H,8,14H2,1H3
InChIKeyBNYQWOQGTAEMAA-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.87
Rot. Bonds5

About 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine

6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine (PubChem CID 43301452) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
PubChem CID43301452
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
SMILESCOc1ccc(CSc2ccc(N)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c1-19-12-4-2-9(6-11(12)16(17)18)8-20-13-5-3-10(14)7-15-13/h2-7H,8,14H2,1H3
InChIKeyBNYQWOQGTAEMAA-UHFFFAOYSA-N
XLogP2.87
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.87
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

6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
6-[(4-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 43301491
6-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301201
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192
6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 86663939
6-[(4-methylsulfanylphenyl)methylsulfanyl]pyridin-3-amine
CID 43301285

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The IUPAC name of 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine (CID 43301452) is 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine.
What is the SMILES notation for 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The canonical SMILES for 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine is COc1ccc(CSc2ccc(N)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
The InChIKey is BNYQWOQGTAEMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-12-4-2-9(6-11(12)16(17)18)8-20-13-5-3-10(14)7-15-13/h2-7H,8,14H2,1H3.
What are the key properties of 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine?
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine has a molecular weight of 291.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine is sourced from PubChem (CID 43301452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).