4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile

C26H33N3O2S2 — CID 139751704

IUPAC4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
SMILESCCCCSc1c(OCC(C)C)c(C#N)c(C#N)c(OCC(C)C)c1Sc1ccccc1N
InChIInChI=1S/C26H33N3O2S2/c1-6-7-12-32-25-23(30-15-17(2)3)19(13-27)20(14-28)24(31-16-18(4)5)26(25)33-22-11-9-8-10-21(22)29/h8-11,17-18H,6-7,12,15-16,29H2,1-5H3
InChIKeyPYYKFVFXUATKQI-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.13
Rot. Bonds12

About 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile (PubChem CID 139751704) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
PubChem CID139751704
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC Name4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
SMILESCCCCSc1c(OCC(C)C)c(C#N)c(C#N)c(OCC(C)C)c1Sc1ccccc1N
InChIInChI=1S/C26H33N3O2S2/c1-6-7-12-32-25-23(30-15-17(2)3)19(13-27)20(14-28)24(31-16-18(4)5)26(25)33-22-11-9-8-10-21(22)29/h8-11,17-18H,6-7,12,15-16,29H2,1-5H3
InChIKeyPYYKFVFXUATKQI-UHFFFAOYSA-N
XLogP7.13
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
CID 139694396
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
2,4-diamino-6-(2-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396552
2-butylsulfanyl-3-methylaniline
CID 115551262
ethane;2-propylsulfanylaniline
CID 143337712
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 18507672
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
CID 70140314

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile (CID 139751704) is 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile is CCCCSc1c(OCC(C)C)c(C#N)c(C#N)c(OCC(C)C)c1Sc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile?
The InChIKey is PYYKFVFXUATKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-6-7-12-32-25-23(30-15-17(2)3)19(13-27)20(14-28)24(31-16-18(4)5)26(25)33-22-11-9-8-10-21(22)29/h8-11,17-18H,6-7,12,15-16,29H2,1-5H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile has a molecular weight of 483.70 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).