4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile

C24H30ClN5O2S — CID 139694396

IUPAC4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
SMILESCN(C)CCCOc1c(Cl)c(Sc2ccccc2N)c(OCCCN(C)C)c(C#N)c1C#N
InChIInChI=1S/C24H30ClN5O2S/c1-29(2)11-7-13-31-22-17(15-26)18(16-27)23(32-14-8-12-30(3)4)24(21(22)25)33-20-10-6-5-9-19(20)28/h5-6,9-10H,7-8,11-14,28H2,1-4H3
InChIKeyUSBPIUJYVZCNAH-UHFFFAOYSA-N
MW488.06 g/mol
LogP4.48
Rot. Bonds12

About 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile (PubChem CID 139694396) has the molecular formula C24H30ClN5O2S and a molecular weight of 488.06 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
PubChem CID139694396
Molecular FormulaC24H30ClN5O2S
Molecular Weight488.06 g/mol
Exact Mass487.18
IUPAC Name4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
SMILESCN(C)CCCOc1c(Cl)c(Sc2ccccc2N)c(OCCCN(C)C)c(C#N)c1C#N
InChIInChI=1S/C24H30ClN5O2S/c1-29(2)11-7-13-31-22-17(15-26)18(16-27)23(32-14-8-12-30(3)4)24(21(22)25)33-20-10-6-5-9-19(20)28/h5-6,9-10H,7-8,11-14,28H2,1-4H3
InChIKeyUSBPIUJYVZCNAH-UHFFFAOYSA-N
XLogP4.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
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-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-diheptoxy-3-iminoisoindol-1-amine
CID 18699130
6-(2-aminophenyl)sulfanyl-5-chloro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
CID 18699069
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
CID 18699115
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
4-[3-(dimethylamino)propoxy]quinolin-3-amine
CID 103963698

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile (CID 139694396) is 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile is CN(C)CCCOc1c(Cl)c(Sc2ccccc2N)c(OCCCN(C)C)c(C#N)c1C#N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile?
The InChIKey is USBPIUJYVZCNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2S/c1-29(2)11-7-13-31-22-17(15-26)18(16-27)23(32-14-8-12-30(3)4)24(21(22)25)33-20-10-6-5-9-19(20)28/h5-6,9-10H,7-8,11-14,28H2,1-4H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile has a molecular weight of 488.06 g/mol, XLogP of 4.48, 12 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-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139694396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).