N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline

C15H17N3O2S — CID 131710724

IUPACN,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESCCN(CC)c1cccc(Sc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2S/c1-3-17(4-2)12-7-5-8-13(11-12)21-15-14(18(19)20)9-6-10-16-15/h5-11H,3-4H2,1-2H3
InChIKeyWLKCQVAFRWGGHJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.99
Rot. Bonds6

About N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline

N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline (PubChem CID 131710724) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline
PubChem CID131710724
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline
SMILESCCN(CC)c1cccc(Sc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2S/c1-3-17(4-2)12-7-5-8-13(11-12)21-15-14(18(19)20)9-6-10-16-15/h5-11H,3-4H2,1-2H3
InChIKeyWLKCQVAFRWGGHJ-UHFFFAOYSA-N
XLogP3.99
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
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

2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
3-nitro-2-octylsulfanylpyridine
CID 174979790
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 47079896
N-[3-fluoro-2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 101460758
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The IUPAC name of N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline (CID 131710724) is N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The canonical SMILES for N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline is CCN(CC)c1cccc(Sc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
The InChIKey is WLKCQVAFRWGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-17(4-2)12-7-5-8-13(11-12)21-15-14(18(19)20)9-6-10-16-15/h5-11H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline?
N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline has a molecular weight of 303.39 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 131710724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).