6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine

C12H11N3O2S — CID 79239480

IUPAC6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESNc1cccc(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O2S/c13-12-3-1-2-9(14-12)8-18-11-6-4-10(5-7-11)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyRFDAQYRXVWSPEB-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

About 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine

6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 79239480) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID79239480
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESNc1cccc(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O2S/c13-12-3-1-2-9(14-12)8-18-11-6-4-10(5-7-11)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyRFDAQYRXVWSPEB-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

6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909631
6-[(6-nitroindazol-1-yl)methyl]pyridin-2-amine
CID 79233120
[2-[(4-nitrophenyl)sulfanylmethyl]-4-pyridinyl]hydrazine
CID 79259218
7-methyl-2-[(4-nitrophenyl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 54457383
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
6-amino-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62239653

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine (CID 79239480) is 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine is Nc1cccc(CSc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is RFDAQYRXVWSPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-12-3-1-2-9(14-12)8-18-11-6-4-10(5-7-11)15(16)17/h1-7H,8H2,(H2,13,14).
What are the key properties of 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
6-[(4-nitrophenyl)sulfanylmethyl]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 6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 79239480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).