[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate

C13H18N2S4 — CID 6452169

IUPAC[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1
InChIInChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyADHMSYVDAOEEPZ-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.84
Rot. Bonds3

About [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate

[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate (PubChem CID 6452169) has the molecular formula C13H18N2S4 and a molecular weight of 330.57 g/mol. Its IUPAC name is [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate
PubChem CID6452169
Molecular FormulaC13H18N2S4
Molecular Weight330.57 g/mol
Exact Mass330.04
IUPAC Name[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1
InChIInChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyADHMSYVDAOEEPZ-UHFFFAOYSA-N
XLogP3.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate (CID 6452169) is [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1.
What is the InChIKey of [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate?
The InChIKey is ADHMSYVDAOEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3.
What are the key properties of [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate?
[dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate has a molecular weight of 330.57 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylcarbamothioylsulfanyl(phenyl)methyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 6452169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).