N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline

C20H23F2N3S — CID 142265927

IUPACN-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
SMILESC/C=C/CNc1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1
InChIInChI=1S/C20H23F2N3S/c1-3-4-11-24-17-8-5-15(6-9-17)20(23-2)13-26-14-25-19-10-7-16(21)12-18(19)22/h3-10,12-13,23-25H,11,14H2,1-2H3/b4-3+,20-13-
InChIKeyQJNZCOYOMPIBGW-RCJVQLFLSA-N
MW375.49 g/mol
LogP5.27
Rot. Bonds9

About N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline

N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline (PubChem CID 142265927) has the molecular formula C20H23F2N3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
PubChem CID142265927
Molecular FormulaC20H23F2N3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
SMILESC/C=C/CNc1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1
InChIInChI=1S/C20H23F2N3S/c1-3-4-11-24-17-8-5-15(6-9-17)20(23-2)13-26-14-25-19-10-7-16(21)12-18(19)22/h3-10,12-13,23-25H,11,14H2,1-2H3/b4-3+,20-13-
InChIKeyQJNZCOYOMPIBGW-RCJVQLFLSA-N
XLogP5.27
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
CID 142266001
4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane
CID 178011522
2-bromo-N-[(E)-but-2-enyl]-5-fluoroaniline
CID 107899369
3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
CID 107899240
N-(4-acetamidophenyl)-3-(2,4-difluoroanilino)propanamide
CID 109041216
N-(4-acetamidophenyl)-2-(2,4-difluoroanilino)acetamide
CID 109010043
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847
N-(4-tert-butylphenyl)-2-(2,4-difluoroanilino)acetamide
CID 109008349
1-[4-(2,4-difluoroanilino)phenyl]ethanone
CID 82536666
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)butanediamide
CID 670678
3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588
5-(2,4-difluoroanilino)pentan-2-one
CID 115236220

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The IUPAC name of N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline (CID 142265927) is N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The canonical SMILES for N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline is C/C=C/CNc1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1.
What is the InChIKey of N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The InChIKey is QJNZCOYOMPIBGW-RCJVQLFLSA-N. The full InChI is InChI=1S/C20H23F2N3S/c1-3-4-11-24-17-8-5-15(6-9-17)20(23-2)13-26-14-25-19-10-7-16(21)12-18(19)22/h3-10,12-13,23-25H,11,14H2,1-2H3/b4-3+,20-13-.
What are the key properties of N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline has a molecular weight of 375.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-[4-[[(E)-but-2-enyl]amino]phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline is sourced from PubChem (CID 142265927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).