[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate

C9H18Cl3N2O3PS2 — CID 10597319

IUPAC[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
SMILESCCOP(=O)(NC(SC(=S)N(C)C)C(Cl)(Cl)Cl)OCC
InChIInChI=1S/C9H18Cl3N2O3PS2/c1-5-16-18(15,17-6-2)13-7(9(10,11)12)20-8(19)14(3)4/h7H,5-6H2,1-4H3,(H,13,15)
InChIKeyNLORCGUXRIXFJQ-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.03
Rot. Bonds7

About [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate

[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate (PubChem CID 10597319) has the molecular formula C9H18Cl3N2O3PS2 and a molecular weight of 403.72 g/mol. Its IUPAC name is [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
PubChem CID10597319
Molecular FormulaC9H18Cl3N2O3PS2
Molecular Weight403.72 g/mol
Exact Mass401.96
IUPAC Name[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
SMILESCCOP(=O)(NC(SC(=S)N(C)C)C(Cl)(Cl)Cl)OCC
InChIInChI=1S/C9H18Cl3N2O3PS2/c1-5-16-18(15,17-6-2)13-7(9(10,11)12)20-8(19)14(3)4/h7H,5-6H2,1-4H3,(H,13,15)
InChIKeyNLORCGUXRIXFJQ-UHFFFAOYSA-N
XLogP4.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate with MolForge

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Related Compounds

[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate
CID 11465107
methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
S-diethoxyphosphinothioyl N,N-dimethylcarbamothioate
CID 117059462
ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
CID 44890358
1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
CID 2368737
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
(2S,3S)-2-(diethoxyphosphorylamino)-3-methylpentanoic acid
CID 119083769
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
1-bromo-N-diethoxyphosphorylhexan-2-amine
CID 13495058
sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
CID 23699056
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea
CID 57042782

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate (CID 10597319) is [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate is CCOP(=O)(NC(SC(=S)N(C)C)C(Cl)(Cl)Cl)OCC.
What is the InChIKey of [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is NLORCGUXRIXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3N2O3PS2/c1-5-16-18(15,17-6-2)13-7(9(10,11)12)20-8(19)14(3)4/h7H,5-6H2,1-4H3,(H,13,15).
What are the key properties of [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate?
[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 403.72 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 10597319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).