(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium

C13H20N2O2PS4+ — CID 175735656

IUPAC(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium
SMILESCCO[P+](NC(=S)S)(NC(=S)SCc1ccccc1)OCC
InChIInChI=1S/C13H19N2O2PS4/c1-3-16-18(17-4-2,14-12(19)20)15-13(21)22-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2-,14,15,19,20,21)/p+1
InChIKeyCKHDOUHYFDMYNA-UHFFFAOYSA-O
MW395.56 g/mol
LogP4.35
Rot. Bonds8

About (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium

(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium (PubChem CID 175735656) has the molecular formula C13H20N2O2PS4+ and a molecular weight of 395.56 g/mol. Its IUPAC name is (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium.

Molecular Properties

Compound Name(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium
PubChem CID175735656
Molecular FormulaC13H20N2O2PS4+
Molecular Weight395.56 g/mol
Exact Mass395.01
IUPAC Name(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium
SMILESCCO[P+](NC(=S)S)(NC(=S)SCc1ccccc1)OCC
InChIInChI=1S/C13H19N2O2PS4/c1-3-16-18(17-4-2,14-12(19)20)15-13(21)22-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2-,14,15,19,20,21)/p+1
InChIKeyCKHDOUHYFDMYNA-UHFFFAOYSA-O
XLogP4.35
TPSA42.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium?
The IUPAC name of (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium (CID 175735656) is (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium.
What is the SMILES notation for (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium?
The canonical SMILES for (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium is CCO[P+](NC(=S)S)(NC(=S)SCc1ccccc1)OCC.
What is the InChIKey of (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium?
The InChIKey is CKHDOUHYFDMYNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N2O2PS4/c1-3-16-18(17-4-2,14-12(19)20)15-13(21)22-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2-,14,15,19,20,21)/p+1.
What are the key properties of (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium?
(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium has a molecular weight of 395.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium is sourced from PubChem (CID 175735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).