5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile

C16H17N3OS — CID 168898980

IUPAC5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCCN(Cc1cccc(OC)c1)Sc1cncc(C#N)c1
InChIInChI=1S/C16H17N3OS/c1-3-19(12-13-5-4-6-15(7-13)20-2)21-16-8-14(9-17)10-18-11-16/h4-8,10-11H,3,12H2,1-2H3
InChIKeyHMXCDKRVNJCPTE-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.49
Rot. Bonds6

About 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile

5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile (PubChem CID 168898980) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile
PubChem CID168898980
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCCN(Cc1cccc(OC)c1)Sc1cncc(C#N)c1
InChIInChI=1S/C16H17N3OS/c1-3-19(12-13-5-4-6-15(7-13)20-2)21-16-8-14(9-17)10-18-11-16/h4-8,10-11H,3,12H2,1-2H3
InChIKeyHMXCDKRVNJCPTE-UHFFFAOYSA-N
XLogP3.49
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129500
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
3-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyridine-2-carbonitrile
CID 62921449
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
5-amino-2-[(3-methoxyphenyl)methyl-methylamino]pyridine-3-carbonitrile
CID 61420357
3-[(3-methoxyphenyl)methoxy]pyridine-4-carbonitrile
CID 113269444
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)benzamide
CID 173165788
5-cyano-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63717646
6-N-ethyl-2-N-[(3-methoxyphenyl)methyl]-2-N-methylpyrazine-2,6-diamine
CID 78917983
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile (CID 168898980) is 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile is CCN(Cc1cccc(OC)c1)Sc1cncc(C#N)c1.
What is the InChIKey of 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile?
The InChIKey is HMXCDKRVNJCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-19(12-13-5-4-6-15(7-13)20-2)21-16-8-14(9-17)10-18-11-16/h4-8,10-11H,3,12H2,1-2H3.
What are the key properties of 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile?
5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 168898980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).