(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate

C22H19NS3 — CID 15474615

IUPAC(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate
SMILESCCCCSc1ccc2cc(C(=S)Sc3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C22H19NS3/c1-2-3-12-25-21-11-8-17-13-19(7-6-18(17)14-21)22(24)26-20-9-4-16(15-23)5-10-20/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBMDJFQFVQXLJAN-UHFFFAOYSA-N
MW393.60 g/mol
LogP7.07
Rot. Bonds6

About (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate

(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate (PubChem CID 15474615) has the molecular formula C22H19NS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate.

Molecular Properties

Compound Name(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate
PubChem CID15474615
Molecular FormulaC22H19NS3
Molecular Weight393.60 g/mol
Exact Mass393.07
IUPAC Name(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate
SMILESCCCCSc1ccc2cc(C(=S)Sc3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C22H19NS3/c1-2-3-12-25-21-11-8-17-13-19(7-6-18(17)14-21)22(24)26-20-9-4-16(15-23)5-10-20/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBMDJFQFVQXLJAN-UHFFFAOYSA-N
XLogP7.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate?
The IUPAC name of (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate (CID 15474615) is (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate.
What is the SMILES notation for (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate?
The canonical SMILES for (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate is CCCCSc1ccc2cc(C(=S)Sc3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate?
The InChIKey is BMDJFQFVQXLJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS3/c1-2-3-12-25-21-11-8-17-13-19(7-6-18(17)14-21)22(24)26-20-9-4-16(15-23)5-10-20/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate?
(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate has a molecular weight of 393.60 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate is sourced from PubChem (CID 15474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).