5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine

C13H17N3S — CID 113424165

IUPAC5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine
SMILESCCc1ccsc1CNc1cncc(NC)c1
InChIInChI=1S/C13H17N3S/c1-3-10-4-5-17-13(10)9-16-12-6-11(14-2)7-15-8-12/h4-8,14,16H,3,9H2,1-2H3
InChIKeyNXVNCEUMPXETMB-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.36
Rot. Bonds5

About 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine

5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine (PubChem CID 113424165) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine
PubChem CID113424165
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine
SMILESCCc1ccsc1CNc1cncc(NC)c1
InChIInChI=1S/C13H17N3S/c1-3-10-4-5-17-13(10)9-16-12-6-11(14-2)7-15-8-12/h4-8,14,16H,3,9H2,1-2H3
InChIKeyNXVNCEUMPXETMB-UHFFFAOYSA-N
XLogP3.36
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The IUPAC name of 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine (CID 113424165) is 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine.
What is the SMILES notation for 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The canonical SMILES for 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine is CCc1ccsc1CNc1cncc(NC)c1.
What is the InChIKey of 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine?
The InChIKey is NXVNCEUMPXETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-10-4-5-17-13(10)9-16-12-6-11(14-2)7-15-8-12/h4-8,14,16H,3,9H2,1-2H3.
What are the key properties of 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine?
5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-ethylthiophen-2-yl)methyl]-3-N-methylpyridine-3,5-diamine is sourced from PubChem (CID 113424165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).