N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine

C15H17N3O2S — CID 83111048

IUPACN-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H17N3O2S/c1-3-16-11(2)15-9-8-14(10-17-15)21-13-6-4-12(5-7-13)18(19)20/h4-11,16H,3H2,1-2H3
InChIKeyDGCVJMWOGJJZIZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.81
Rot. Bonds6

About N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine

N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine (PubChem CID 83111048) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
PubChem CID83111048
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H17N3O2S/c1-3-16-11(2)15-9-8-14(10-17-15)21-13-6-4-12(5-7-13)18(19)20/h4-11,16H,3H2,1-2H3
InChIKeyDGCVJMWOGJJZIZ-UHFFFAOYSA-N
XLogP3.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.81
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

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64703619
N-ethyl-1-[4-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 62771904
N-ethyl-1-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64545097
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945
N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085672
N-[1-[5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]ethyl]propan-1-amine
CID 83111631
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine?
The IUPAC name of N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine (CID 83111048) is N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine?
The canonical SMILES for N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine is CCNC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine?
The InChIKey is DGCVJMWOGJJZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-16-11(2)15-9-8-14(10-17-15)21-13-6-4-12(5-7-13)18(19)20/h4-11,16H,3H2,1-2H3.
What are the key properties of N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine?
N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine has a molecular weight of 303.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine is sourced from PubChem (CID 83111048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).