N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

C18H20N4S — CID 10215165

IUPACN'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCSc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIInChI=1S/C18H20N4S/c1-23-14-7-5-13(6-8-14)16-12-17-15(4-2-10-20-17)18(22-16)21-11-3-9-19/h2,4-8,10,12H,3,9,11,19H2,1H3,(H,21,22)
InChIKeyNSHOVULIECYORC-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.78
Rot. Bonds6

About N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine

N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (PubChem CID 10215165) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
PubChem CID10215165
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC NameN'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
SMILESCSc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIInChI=1S/C18H20N4S/c1-23-14-7-5-13(6-8-14)16-12-17-15(4-2-10-20-17)18(22-16)21-11-3-9-19/h2,4-8,10,12H,3,9,11,19H2,1H3,(H,21,22)
InChIKeyNSHOVULIECYORC-UHFFFAOYSA-N
XLogP3.78
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine (CID 10215165) is N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is CSc1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1.
What is the InChIKey of N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
The InChIKey is NSHOVULIECYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-23-14-7-5-13(6-8-14)16-12-17-15(4-2-10-20-17)18(22-16)21-11-3-9-19/h2,4-8,10,12H,3,9,11,19H2,1H3,(H,21,22).
What are the key properties of N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine?
N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine has a molecular weight of 324.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-methylsulfanylphenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 10215165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).