N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine

C14H15N3O2S — CID 62467315

IUPACN-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESCCNc1ncccc1CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c1-2-15-14-11(6-5-9-16-14)10-20-13-8-4-3-7-12(13)17(18)19/h3-9H,2,10H2,1H3,(H,15,16)
InChIKeyKEZDXWGBRRRAQQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.71
Rot. Bonds6

About N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine

N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 62467315) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID62467315
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESCCNc1ncccc1CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c1-2-15-14-11(6-5-9-16-14)10-20-13-8-4-3-7-12(13)17(18)19/h3-9H,2,10H2,1H3,(H,15,16)
InChIKeyKEZDXWGBRRRAQQ-UHFFFAOYSA-N
XLogP3.71
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.71
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

N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
2-[[2-(ethylamino)-3-pyridinyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62466779
N-ethyl-3-(ethylsulfanylmethyl)pyridin-2-amine
CID 62466764
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
N-ethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 62468721
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059897
3-[(2-methylphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 62468389
N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464196
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
N-ethyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridin-2-amine
CID 62468038
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine (CID 62467315) is N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine is CCNc1ncccc1CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is KEZDXWGBRRRAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-15-14-11(6-5-9-16-14)10-20-13-8-4-3-7-12(13)17(18)19/h3-9H,2,10H2,1H3,(H,15,16).
What are the key properties of N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine has a molecular weight of 289.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 62467315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).