3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile

C19H16N4S — CID 142234387

IUPAC3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1cccc(N(N)c2ccc(SCc3cccnc3)cc2)c1
InChIInChI=1S/C19H16N4S/c20-12-15-3-1-5-18(11-15)23(21)17-6-8-19(9-7-17)24-14-16-4-2-10-22-13-16/h1-11,13H,14,21H2
InChIKeySKNBCRFMZAYUOZ-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.26
Rot. Bonds5

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

3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile (PubChem CID 142234387) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile
PubChem CID142234387
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1cccc(N(N)c2ccc(SCc3cccnc3)cc2)c1
InChIInChI=1S/C19H16N4S/c20-12-15-3-1-5-18(11-15)23(21)17-6-8-19(9-7-17)24-14-16-4-2-10-22-13-16/h1-11,13H,14,21H2
InChIKeySKNBCRFMZAYUOZ-UHFFFAOYSA-N
XLogP4.26
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
N-methyl-1-[3-(pyridin-3-ylmethylsulfanyl)phenyl]methanamine
CID 66346653
N-(4-chlorophenyl)-1-(3-cyanophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 60539973
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
2-(pyridin-3-ylmethylsulfanyl)quinoline-3-carbonitrile
CID 644883
2-(3-cyano-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113157287
3-methyl-4-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzonitrile
CID 114480999
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-cyanophenyl)acetamide
CID 113163737
N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 86963212

Frequently Asked Questions

What is the IUPAC name of 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile?
The IUPAC name of 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile (CID 142234387) is 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile.
What is the SMILES notation for 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile?
The canonical SMILES for 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile is N#Cc1cccc(N(N)c2ccc(SCc3cccnc3)cc2)c1.
What is the InChIKey of 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile?
The InChIKey is SKNBCRFMZAYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c20-12-15-3-1-5-18(11-15)23(21)17-6-8-19(9-7-17)24-14-16-4-2-10-22-13-16/h1-11,13H,14,21H2.
What are the key properties of 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile?
3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile is sourced from PubChem (CID 142234387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).