(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate

C21H22N2S3 — CID 53330609

IUPAC(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate
SMILESN#CC(CCSC(=S)N1CCSCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N2S3/c22-17-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-26-20(24)23-12-15-25-16-13-23/h1-10H,11-16H2
InChIKeyDTNKLASJNULEPU-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.95
Rot. Bonds5

About (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate

(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate (PubChem CID 53330609) has the molecular formula C21H22N2S3 and a molecular weight of 398.62 g/mol. Its IUPAC name is (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate.

Molecular Properties

Compound Name(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate
PubChem CID53330609
Molecular FormulaC21H22N2S3
Molecular Weight398.62 g/mol
Exact Mass398.09
IUPAC Name(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate
SMILESN#CC(CCSC(=S)N1CCSCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N2S3/c22-17-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-26-20(24)23-12-15-25-16-13-23/h1-10H,11-16H2
InChIKeyDTNKLASJNULEPU-UHFFFAOYSA-N
XLogP4.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate?
The IUPAC name of (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate (CID 53330609) is (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate.
What is the SMILES notation for (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate?
The canonical SMILES for (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate is N#CC(CCSC(=S)N1CCSCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate?
The InChIKey is DTNKLASJNULEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S3/c22-17-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-26-20(24)23-12-15-25-16-13-23/h1-10H,11-16H2.
What are the key properties of (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate?
(3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate has a molecular weight of 398.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3,3-diphenylpropyl) thiomorpholine-4-carbodithioate is sourced from PubChem (CID 53330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).