N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide

C19H17N3O2S — CID 142234430

IUPACN-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide
SMILESCOc1ccc(N(N=O)c2ccc(SCc3ccncc3)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-18-6-2-16(3-7-18)22(21-23)17-4-8-19(9-5-17)25-14-15-10-12-20-13-11-15/h2-13H,14H2,1H3
InChIKeyXFPXUNAYRSKKSA-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.20
Rot. Bonds7

About N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide

N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide (PubChem CID 142234430) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide
PubChem CID142234430
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide
SMILESCOc1ccc(N(N=O)c2ccc(SCc3ccncc3)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-18-6-2-16(3-7-18)22(21-23)17-4-8-19(9-5-17)25-14-15-10-12-20-13-11-15/h2-13H,14H2,1H3
InChIKeyXFPXUNAYRSKKSA-UHFFFAOYSA-N
XLogP5.20
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide?
The IUPAC name of N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide (CID 142234430) is N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide is COc1ccc(N(N=O)c2ccc(SCc3ccncc3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide?
The InChIKey is XFPXUNAYRSKKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-24-18-6-2-16(3-7-18)22(21-23)17-4-8-19(9-5-17)25-14-15-10-12-20-13-11-15/h2-13H,14H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide?
N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide has a molecular weight of 351.43 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide is sourced from PubChem (CID 142234430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).