[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate

C13H26N2OS4 — CID 10383524

IUPAC[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(O)CSC(=S)N(CC)CC
InChIInChI=1S/C13H26N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h11,16H,5-10H2,1-4H3
InChIKeyANWPTDBVVSOUNK-UHFFFAOYSA-N
MW354.63 g/mol
LogP3.07
Rot. Bonds8

About [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate

[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate (PubChem CID 10383524) has the molecular formula C13H26N2OS4 and a molecular weight of 354.63 g/mol. Its IUPAC name is [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate
PubChem CID10383524
Molecular FormulaC13H26N2OS4
Molecular Weight354.63 g/mol
Exact Mass354.09
IUPAC Name[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(O)CSC(=S)N(CC)CC
InChIInChI=1S/C13H26N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h11,16H,5-10H2,1-4H3
InChIKeyANWPTDBVVSOUNK-UHFFFAOYSA-N
XLogP3.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate (CID 10383524) is [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(O)CSC(=S)N(CC)CC.
What is the InChIKey of [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate?
The InChIKey is ANWPTDBVVSOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h11,16H,5-10H2,1-4H3.
What are the key properties of [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate?
[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate has a molecular weight of 354.63 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 10383524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).