2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine

C13H13N3O2S — CID 115585673

IUPAC2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCCSc1ccccc1
InChIInChI=1S/C13H13N3O2S/c17-16(18)13-12(7-4-8-15-13)14-9-10-19-11-5-2-1-3-6-11/h1-8,14H,9-10H2
InChIKeyUJXMKNFSAKAKKF-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.19
Rot. Bonds6

About 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine

2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine (PubChem CID 115585673) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
PubChem CID115585673
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCCSc1ccccc1
InChIInChI=1S/C13H13N3O2S/c17-16(18)13-12(7-4-8-15-13)14-9-10-19-11-5-2-1-3-6-11/h1-8,14H,9-10H2
InChIKeyUJXMKNFSAKAKKF-UHFFFAOYSA-N
XLogP3.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-pent-4-ynylpyridin-3-amine
CID 103704442
N-[2-(2-methylphenyl)ethyl]-2-nitropyridin-3-amine
CID 115585466
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
2-nitro-N-[(E)-pent-3-enyl]pyridin-3-amine
CID 115628495
N-(2-cyclopentylethyl)-2-nitropyridin-3-amine
CID 112685150
2-[2-[(2-nitro-3-pyridinyl)amino]ethoxy]acetamide
CID 106239190
3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine
CID 61375421
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
3-N-(2-phenylsulfanylethyl)pyrazine-2,3-diamine
CID 113228928
N-methyl-2-nitropyridin-3-amine
CID 555983

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine?
The IUPAC name of 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine (CID 115585673) is 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine.
What is the SMILES notation for 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine?
The canonical SMILES for 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine is O=[N+]([O-])c1ncccc1NCCSc1ccccc1.
What is the InChIKey of 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine?
The InChIKey is UJXMKNFSAKAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-16(18)13-12(7-4-8-15-13)14-9-10-19-11-5-2-1-3-6-11/h1-8,14H,9-10H2.
What are the key properties of 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine?
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine has a molecular weight of 275.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine is sourced from PubChem (CID 115585673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).