3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine

C12H11N3O2S — CID 143409987

IUPAC3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
SMILESNc1ncccc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c13-12-11(5-2-6-14-12)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyUIGCOTDJVGLLPQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

About 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine

3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine (PubChem CID 143409987) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
PubChem CID143409987
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
SMILESNc1ncccc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2S/c13-12-11(5-2-6-14-12)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyUIGCOTDJVGLLPQ-UHFFFAOYSA-N
XLogP2.86
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
CID 46341180
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
3-[(3-aminophenyl)methoxy]pyridin-2-amine;2-aminopyridin-3-ol;3-[(3-nitrophenyl)methoxy]pyridin-2-amine
CID 158441880
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
CID 66230941

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine (CID 143409987) is 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine is Nc1ncccc1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine?
The InChIKey is UIGCOTDJVGLLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-12-11(5-2-6-14-12)18-8-9-3-1-4-10(7-9)15(16)17/h1-7H,8H2,(H2,13,14).
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine?
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine has a molecular weight of 261.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine is sourced from PubChem (CID 143409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).