3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile

C19H15N3S — CID 142234394

IUPAC3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(SCc3ccccn3)cc2)c1
InChIInChI=1S/C19H15N3S/c20-13-15-4-3-6-17(12-15)22-16-7-9-19(10-8-16)23-14-18-5-1-2-11-21-18/h1-12,22H,14H2
InChIKeyQVIBZRLFTLYWRN-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.99
Rot. Bonds5

About 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile

3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile (PubChem CID 142234394) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile
PubChem CID142234394
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(SCc3ccccn3)cc2)c1
InChIInChI=1S/C19H15N3S/c20-13-15-4-3-6-17(12-15)22-16-7-9-19(10-8-16)23-14-18-5-1-2-11-21-18/h1-12,22H,14H2
InChIKeyQVIBZRLFTLYWRN-UHFFFAOYSA-N
XLogP4.99
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
3-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]benzonitrile
CID 75471136
3-[3-(aminomethyl)anilino]benzonitrile
CID 117027344
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
N-(3-cyanophenyl)-2-(4-fluorophenyl)-3-pyridin-2-ylpropanamide
CID 110296389
ethane;2-ethylpyridine;3-methylbenzonitrile
CID 145128447
2-[acetyl(pyridin-2-ylmethyl)amino]-N-(3-cyanophenyl)acetamide
CID 113163539
4-(4-cyanoanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109222713
N-[4-(3-cyanoanilino)phenyl]benzenesulfonamide
CID 112989986

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile?
The IUPAC name of 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile (CID 142234394) is 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile.
What is the SMILES notation for 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile?
The canonical SMILES for 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile is N#Cc1cccc(Nc2ccc(SCc3ccccn3)cc2)c1.
What is the InChIKey of 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile?
The InChIKey is QVIBZRLFTLYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c20-13-15-4-3-6-17(12-15)22-16-7-9-19(10-8-16)23-14-18-5-1-2-11-21-18/h1-12,22H,14H2.
What are the key properties of 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile?
3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile has a molecular weight of 317.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-2-ylmethylsulfanyl)anilino]benzonitrile is sourced from PubChem (CID 142234394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).