4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile

C34H42N4O2S2 — CID 139751732

IUPAC4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCCN(CC)c1cccc(Sc2c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c2Sc2ccccc2N)c1
InChIInChI=1S/C34H42N4O2S2/c1-7-38(8-2)25-12-11-13-26(20-25)41-33-31(39-18-16-23(3)4)27(21-35)28(22-36)32(40-19-17-24(5)6)34(33)42-30-15-10-9-14-29(30)37/h9-15,20,23-24H,7-8,16-19,37H2,1-6H3
InChIKeyZJGCMBNPJLUAQV-UHFFFAOYSA-N
MW602.87 g/mol
LogP9.01
Rot. Bonds15

About 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (PubChem CID 139751732) has the molecular formula C34H42N4O2S2 and a molecular weight of 602.87 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
PubChem CID139751732
Molecular FormulaC34H42N4O2S2
Molecular Weight602.87 g/mol
Exact Mass602.27
IUPAC Name4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCCN(CC)c1cccc(Sc2c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c2Sc2ccccc2N)c1
InChIInChI=1S/C34H42N4O2S2/c1-7-38(8-2)25-12-11-13-26(20-25)41-33-31(39-18-16-23(3)4)27(21-35)28(22-36)32(40-19-17-24(5)6)34(33)42-30-15-10-9-14-29(30)37/h9-15,20,23-24H,7-8,16-19,37H2,1-6H3
InChIKeyZJGCMBNPJLUAQV-UHFFFAOYSA-N
XLogP9.01
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
CID 139694396
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
N,N-diethyl-3-[2-(3-methylbutylamino)ethoxy]aniline
CID 62582853
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
CID 139615522
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
CID 18699069

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (CID 139751732) is 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is CCN(CC)c1cccc(Sc2c(OCCC(C)C)c(C#N)c(C#N)c(OCCC(C)C)c2Sc2ccccc2N)c1.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZJGCMBNPJLUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2S2/c1-7-38(8-2)25-12-11-13-26(20-25)41-33-31(39-18-16-23(3)4)27(21-35)28(22-36)32(40-19-17-24(5)6)34(33)42-30-15-10-9-14-29(30)37/h9-15,20,23-24H,7-8,16-19,37H2,1-6H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile has a molecular weight of 602.87 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).