4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile

C28H35N3O2S2 — CID 139751664

IUPAC4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c(SC2CCCCC2)c1Sc1ccccc1N
InChIInChI=1S/C28H35N3O2S2/c1-3-5-16-32-25-21(18-29)22(19-30)26(33-17-6-4-2)28(35-24-15-11-10-14-23(24)31)27(25)34-20-12-8-7-9-13-20/h10-11,14-15,20H,3-9,12-13,16-17,31H2,1-2H3
InChIKeyPAUFSVBNEVVICY-UHFFFAOYSA-N
MW509.74 g/mol
LogP7.95
Rot. Bonds12

About 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139751664) has the molecular formula C28H35N3O2S2 and a molecular weight of 509.74 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID139751664
Molecular FormulaC28H35N3O2S2
Molecular Weight509.74 g/mol
Exact Mass509.22
IUPAC Name4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c(SC2CCCCC2)c1Sc1ccccc1N
InChIInChI=1S/C28H35N3O2S2/c1-3-5-16-32-25-21(18-29)22(19-30)26(33-17-6-4-2)28(35-24-15-11-10-14-23(24)31)27(25)34-20-12-8-7-9-13-20/h10-11,14-15,20H,3-9,12-13,16-17,31H2,1-2H3
InChIKeyPAUFSVBNEVVICY-UHFFFAOYSA-N
XLogP7.95
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 57.95
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile (CID 139751664) is 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile is CCCCOc1c(C#N)c(C#N)c(OCCCC)c(SC2CCCCC2)c1Sc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is PAUFSVBNEVVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S2/c1-3-5-16-32-25-21(18-29)22(19-30)26(33-17-6-4-2)28(35-24-15-11-10-14-23(24)31)27(25)34-20-12-8-7-9-13-20/h10-11,14-15,20H,3-9,12-13,16-17,31H2,1-2H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 509.74 g/mol, XLogP of 7.95, 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-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).