5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine

C12H11N3O2S — CID 62187535

IUPAC5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESNc1ccc(CSc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O2S/c13-12-6-5-9(7-14-12)8-18-11-4-2-1-3-10(11)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyWLYLZJIFMKFENB-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.86
Rot. Bonds4

About 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine

5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 62187535) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID62187535
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESNc1ccc(CSc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O2S/c13-12-6-5-9(7-14-12)8-18-11-4-2-1-3-10(11)15(16)17/h1-7H,8H2,(H2,13,14)
InChIKeyWLYLZJIFMKFENB-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

[5-[(2-nitrophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]hydrazine
CID 79764045
N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
5-[(2-fluoro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 104831737
5-[(2-methyl-3-nitrophenoxy)methyl]pyridin-2-amine
CID 62195557
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059897
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
2-chloro-4-[(2-nitrophenyl)sulfanylmethyl]pyrimidine
CID 112751189
1-butylsulfanyl-2-nitrobenzene
CID 12646349
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine (CID 62187535) is 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine is Nc1ccc(CSc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is WLYLZJIFMKFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-12-6-5-9(7-14-12)8-18-11-4-2-1-3-10(11)15(16)17/h1-7H,8H2,(H2,13,14).
What are the key properties of 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
5-[(2-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 5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 62187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).