N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine

C15H17N3O2S — CID 80628228

IUPACN-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(Sc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C15H17N3O2S/c1-3-16-9-12-8-11(2)15(17-10-12)21-14-6-4-13(5-7-14)18(19)20/h4-8,10,16H,3,9H2,1-2H3
InChIKeyVMNQHGFVLNSBFJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.56
Rot. Bonds6

About N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine

N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine (PubChem CID 80628228) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
PubChem CID80628228
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(Sc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C15H17N3O2S/c1-3-16-9-12-8-11(2)15(17-10-12)21-14-6-4-13(5-7-14)18(19)20/h4-8,10,16H,3,9H2,1-2H3
InChIKeyVMNQHGFVLNSBFJ-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine (CID 80628228) is N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine is CCNCc1cnc(Sc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine?
The InChIKey is VMNQHGFVLNSBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-16-9-12-8-11(2)15(17-10-12)21-14-6-4-13(5-7-14)18(19)20/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine?
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine has a molecular weight of 303.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 80628228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).