N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline

C20H25F2N3S — CID 142266001

IUPACN-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
SMILESCCN(CC)c1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1
InChIInChI=1S/C20H25F2N3S/c1-4-25(5-2)17-9-6-15(7-10-17)20(23-3)13-26-14-24-19-11-8-16(21)12-18(19)22/h6-13,23-24H,4-5,14H2,1-3H3/b20-13-
InChIKeyCYRLNFXXFODODH-MOSHPQCFSA-N
MW377.50 g/mol
LogP5.13
Rot. Bonds9

About N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline

N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline (PubChem CID 142266001) has the molecular formula C20H25F2N3S and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
PubChem CID142266001
Molecular FormulaC20H25F2N3S
Molecular Weight377.50 g/mol
Exact Mass377.17
IUPAC NameN-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline
SMILESCCN(CC)c1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1
InChIInChI=1S/C20H25F2N3S/c1-4-25(5-2)17-9-6-15(7-10-17)20(23-3)13-26-14-24-19-11-8-16(21)12-18(19)22/h6-13,23-24H,4-5,14H2,1-3H3/b20-13-
InChIKeyCYRLNFXXFODODH-MOSHPQCFSA-N
XLogP5.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The IUPAC name of N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline (CID 142266001) is N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The canonical SMILES for N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline is CCN(CC)c1ccc(/C(=C/SCNc2ccc(F)cc2F)NC)cc1.
What is the InChIKey of N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
The InChIKey is CYRLNFXXFODODH-MOSHPQCFSA-N. The full InChI is InChI=1S/C20H25F2N3S/c1-4-25(5-2)17-9-6-15(7-10-17)20(23-3)13-26-14-24-19-11-8-16(21)12-18(19)22/h6-13,23-24H,4-5,14H2,1-3H3/b20-13-.
What are the key properties of N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline?
N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline has a molecular weight of 377.50 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-[4-(diethylamino)phenyl]-2-(methylamino)ethenyl]sulfanylmethyl]-2,4-difluoroaniline is sourced from PubChem (CID 142266001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).