[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate

C22H21N3O2S — CID 172945275

IUPAC[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate
SMILESCC(C)/C(=N\OC(=O)Nc1ccncc1)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C22H21N3O2S/c1-16(2)21(25-27-22(26)24-18-11-13-23-14-12-18)17-7-6-10-20(15-17)28-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,23,24,26)/b25-21+
InChIKeyNJYZSUOCLLFATH-NJNXFGOHSA-N
MW391.50 g/mol
LogP5.84
Rot. Bonds6

About [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate

[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate (PubChem CID 172945275) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Name[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate
PubChem CID172945275
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate
SMILESCC(C)/C(=N\OC(=O)Nc1ccncc1)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C22H21N3O2S/c1-16(2)21(25-27-22(26)24-18-11-13-23-14-12-18)17-7-6-10-20(15-17)28-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,23,24,26)/b25-21+
InChIKeyNJYZSUOCLLFATH-NJNXFGOHSA-N
XLogP5.84
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate?
The IUPAC name of [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate (CID 172945275) is [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate.
What is the SMILES notation for [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate?
The canonical SMILES for [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate is CC(C)/C(=N\OC(=O)Nc1ccncc1)c1cccc(Sc2ccccc2)c1.
What is the InChIKey of [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate?
The InChIKey is NJYZSUOCLLFATH-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(2)21(25-27-22(26)24-18-11-13-23-14-12-18)17-7-6-10-20(15-17)28-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,23,24,26)/b25-21+.
What are the key properties of [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate?
[(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate has a molecular weight of 391.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-methyl-1-(3-phenylsulfanylphenyl)propylidene]amino] N-pyridin-4-ylcarbamate is sourced from PubChem (CID 172945275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).