S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate

C7H16NO3PS2 — CID 117059462

IUPACS-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
SMILESCCOP(=S)(OCC)SC(=O)N(C)C
InChIInChI=1S/C7H16NO3PS2/c1-5-10-12(13,11-6-2)14-7(9)8(3)4/h5-6H2,1-4H3
InChIKeyWQVDUMSTLYKYKA-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.70
Rot. Bonds5

About S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate

S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate (PubChem CID 117059462) has the molecular formula C7H16NO3PS2 and a molecular weight of 257.32 g/mol. Its IUPAC name is S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
PubChem CID117059462
Molecular FormulaC7H16NO3PS2
Molecular Weight257.32 g/mol
Exact Mass257.03
IUPAC NameS-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
SMILESCCOP(=S)(OCC)SC(=O)N(C)C
InChIInChI=1S/C7H16NO3PS2/c1-5-10-12(13,11-6-2)14-7(9)8(3)4/h5-6H2,1-4H3
InChIKeyWQVDUMSTLYKYKA-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate?
The IUPAC name of S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate (CID 117059462) is S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate.
What is the SMILES notation for S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate?
The canonical SMILES for S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate is CCOP(=S)(OCC)SC(=O)N(C)C.
What is the InChIKey of S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate?
The InChIKey is WQVDUMSTLYKYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO3PS2/c1-5-10-12(13,11-6-2)14-7(9)8(3)4/h5-6H2,1-4H3.
What are the key properties of S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate?
S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate has a molecular weight of 257.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate is sourced from PubChem (CID 117059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).