4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile

C11H9Cl2N3S — CID 71580502

IUPAC4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile
SMILESCCCSc1c(Cl)c(N)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C11H9Cl2N3S/c1-2-3-17-11-7(5-15)8(12)6(4-14)10(16)9(11)13/h2-3,16H2,1H3
InChIKeyRRZLFIQZMQNEPC-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.82
Rot. Bonds3

About 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile

4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 71580502) has the molecular formula C11H9Cl2N3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID71580502
Molecular FormulaC11H9Cl2N3S
Molecular Weight286.19 g/mol
Exact Mass284.99
IUPAC Name4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile
SMILESCCCSc1c(Cl)c(N)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C11H9Cl2N3S/c1-2-3-17-11-7(5-15)8(12)6(4-14)10(16)9(11)13/h2-3,16H2,1H3
InChIKeyRRZLFIQZMQNEPC-UHFFFAOYSA-N
XLogP3.82
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile (CID 71580502) is 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile is CCCSc1c(Cl)c(N)c(C#N)c(Cl)c1C#N.
What is the InChIKey of 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is RRZLFIQZMQNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3S/c1-2-3-17-11-7(5-15)8(12)6(4-14)10(16)9(11)13/h2-3,16H2,1H3.
What are the key properties of 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile?
4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 286.19 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 71580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).