[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate

C13H19N3OS5 — CID 73388875

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1nccs1
InChIInChI=1S/C13H19N3OS5/c1-15(2)12(18)21-7-9(8-22-13(19)16(3)4)10(17)11-14-5-6-20-11/h5-6,9H,7-8H2,1-4H3
InChIKeyADTVTWPIWAPEQH-UHFFFAOYSA-N
MW393.65 g/mol
LogP3.10
Rot. Bonds6

About [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate

[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate (PubChem CID 73388875) has the molecular formula C13H19N3OS5 and a molecular weight of 393.65 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate
PubChem CID73388875
Molecular FormulaC13H19N3OS5
Molecular Weight393.65 g/mol
Exact Mass393.01
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1nccs1
InChIInChI=1S/C13H19N3OS5/c1-15(2)12(18)21-7-9(8-22-13(19)16(3)4)10(17)11-14-5-6-20-11/h5-6,9H,7-8H2,1-4H3
InChIKeyADTVTWPIWAPEQH-UHFFFAOYSA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate (CID 73388875) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1nccs1.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The InChIKey is ADTVTWPIWAPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS5/c1-15(2)12(18)21-7-9(8-22-13(19)16(3)4)10(17)11-14-5-6-20-11/h5-6,9H,7-8H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate has a molecular weight of 393.65 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1,3-thiazol-2-yl)propyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).