4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile

C21H15N3S — CID 144614879

IUPAC4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)ccn1
InChIInChI=1S/C21H15N3S/c22-15-20-14-19(12-13-23-20)16-24-25-21-10-8-18(9-11-21)7-6-17-4-2-1-3-5-17/h1-5,8-14,24H,16H2
InChIKeyRPROWVVYSRPJCY-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.15
Rot. Bonds4

About 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile

4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile (PubChem CID 144614879) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
PubChem CID144614879
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)ccn1
InChIInChI=1S/C21H15N3S/c22-15-20-14-19(12-13-23-20)16-24-25-21-10-8-18(9-11-21)7-6-17-4-2-1-3-5-17/h1-5,8-14,24H,16H2
InChIKeyRPROWVVYSRPJCY-UHFFFAOYSA-N
XLogP4.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
4-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 63881092
4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
CID 63888074
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
4-[(4-phenylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63882521
4-[(naphthalen-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63881509
4-[(3-methylpentan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 103829289
4-[(2,6-dichloroanilino)methyl]pyridine-2-carbonitrile
CID 65469773
4-[(furan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
CID 63881885
4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 107852402
1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
CID 144614844
4-[(4-methylanilino)methyl]pyridine-2-carbonitrile
CID 63882858

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile (CID 144614879) is 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile is N#Cc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)ccn1.
What is the InChIKey of 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is RPROWVVYSRPJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S/c22-15-20-14-19(12-13-23-20)16-24-25-21-10-8-18(9-11-21)7-6-17-4-2-1-3-5-17/h1-5,8-14,24H,16H2.
What are the key properties of 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile?
4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 341.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 144614879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).