[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate

C13H27N2O3PS5 — CID 11465107

IUPAC[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate
SMILESCCOP(=O)(OCC)C(SCC)(SC(=S)N(C)C)SC(=S)N(C)C
InChIInChI=1S/C13H27N2O3PS5/c1-8-17-19(16,18-9-2)13(22-10-3,23-11(20)14(4)5)24-12(21)15(6)7/h8-10H2,1-7H3
InChIKeyNPZFPYWKYMMJHA-UHFFFAOYSA-N
MW450.68 g/mol
LogP4.78
Rot. Bonds9

About [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate

[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate (PubChem CID 11465107) has the molecular formula C13H27N2O3PS5 and a molecular weight of 450.68 g/mol. Its IUPAC name is [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate
PubChem CID11465107
Molecular FormulaC13H27N2O3PS5
Molecular Weight450.68 g/mol
Exact Mass450.04
IUPAC Name[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate
SMILESCCOP(=O)(OCC)C(SCC)(SC(=S)N(C)C)SC(=S)N(C)C
InChIInChI=1S/C13H27N2O3PS5/c1-8-17-19(16,18-9-2)13(22-10-3,23-11(20)14(4)5)24-12(21)15(6)7/h8-10H2,1-7H3
InChIKeyNPZFPYWKYMMJHA-UHFFFAOYSA-N
XLogP4.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
CID 10597319
3-diethoxyphosphorylpentan-3-yl(dimethylaminooxy)phosphinic acid
CID 174447711
[2-(dimethylamino)-2-oxoethyl] diethyl phosphate
CID 141322908
ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
CID 44890358
S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
CID 117059462
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
1-(dimethylamino)ethenyl-ethoxyphosphinic acid
CID 88843519
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate;ethanol
CID 174806939
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
(E)-1-diethoxyphosphoryl-2-(dimethylamino)-2-hydroxyethenediazonium
CID 11448041
3-chloro-2-diethoxyphosphorylbutan-2-ol
CID 12591813

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate (CID 11465107) is [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate is CCOP(=O)(OCC)C(SCC)(SC(=S)N(C)C)SC(=S)N(C)C.
What is the InChIKey of [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate?
The InChIKey is NPZFPYWKYMMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O3PS5/c1-8-17-19(16,18-9-2)13(22-10-3,23-11(20)14(4)5)24-12(21)15(6)7/h8-10H2,1-7H3.
What are the key properties of [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate?
[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate has a molecular weight of 450.68 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 11465107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).