4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile

C19H17F2N3OS — CID 139814099

IUPAC4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1cccc(OC)c1
InChIInChI=1S/C19H17F2N3OS/c1-3-4-8-26-19-17(21)15(11-23)14(10-22)16(20)18(19)24-12-6-5-7-13(9-12)25-2/h5-7,9,24H,3-4,8H2,1-2H3
InChIKeyVNJLZVXEAVJKTM-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.35
Rot. Bonds7

About 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile

4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile (PubChem CID 139814099) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
PubChem CID139814099
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1cccc(OC)c1
InChIInChI=1S/C19H17F2N3OS/c1-3-4-8-26-19-17(21)15(11-23)14(10-22)16(20)18(19)24-12-6-5-7-13(9-12)25-2/h5-7,9,24H,3-4,8H2,1-2H3
InChIKeyVNJLZVXEAVJKTM-UHFFFAOYSA-N
XLogP5.35
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.35
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-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
CID 139814116
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
N-hexyl-3-methoxyaniline
CID 15500485
4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139814005
2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383534
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 16957371

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile (CID 139814099) is 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile is CCCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1cccc(OC)c1.
What is the InChIKey of 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile?
The InChIKey is VNJLZVXEAVJKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-3-4-8-26-19-17(21)15(11-23)14(10-22)16(20)18(19)24-12-6-5-7-13(9-12)25-2/h5-7,9,24H,3-4,8H2,1-2H3.
What are the key properties of 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile?
4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile has a molecular weight of 373.43 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).