4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile

C20H19F2N3OS — CID 139814116

IUPAC4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
SMILESCCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccc(OCC)cc1
InChIInChI=1S/C20H19F2N3OS/c1-3-5-10-27-20-18(22)16(12-24)15(11-23)17(21)19(20)25-13-6-8-14(9-7-13)26-4-2/h6-9,25H,3-5,10H2,1-2H3
InChIKeyMHFVLAYSQVOWOJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.74
Rot. Bonds8

About 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile

4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile (PubChem CID 139814116) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
PubChem CID139814116
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
SMILESCCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccc(OCC)cc1
InChIInChI=1S/C20H19F2N3OS/c1-3-5-10-27-20-18(22)16(12-24)15(11-23)17(21)19(20)25-13-6-8-14(9-7-13)26-4-2/h6-9,25H,3-5,10H2,1-2H3
InChIKeyMHFVLAYSQVOWOJ-UHFFFAOYSA-N
XLogP5.74
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814099
4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139814005
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
CID 139772534
2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492
4-(4-ethoxyanilino)butanenitrile
CID 28569601
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile (CID 139814116) is 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile is CCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1ccc(OCC)cc1.
What is the InChIKey of 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile?
The InChIKey is MHFVLAYSQVOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c1-3-5-10-27-20-18(22)16(12-24)15(11-23)17(21)19(20)25-13-6-8-14(9-7-13)26-4-2/h6-9,25H,3-5,10H2,1-2H3.
What are the key properties of 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile?
4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile has a molecular weight of 387.46 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).