[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate

C16H22N2OS4 — CID 73388790

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H22N2OS4/c1-17(2)15(20)22-10-13(11-23-16(21)18(3)4)14(19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyWHFZMQQATIUYHE-UHFFFAOYSA-N
MW386.63 g/mol
LogP3.64
Rot. Bonds6

About [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate

[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate (PubChem CID 73388790) has the molecular formula C16H22N2OS4 and a molecular weight of 386.63 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate
PubChem CID73388790
Molecular FormulaC16H22N2OS4
Molecular Weight386.63 g/mol
Exact Mass386.06
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H22N2OS4/c1-17(2)15(20)22-10-13(11-23-16(21)18(3)4)14(19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyWHFZMQQATIUYHE-UHFFFAOYSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate (CID 73388790) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccccc1.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate?
The InChIKey is WHFZMQQATIUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS4/c1-17(2)15(20)22-10-13(11-23-16(21)18(3)4)14(19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate has a molecular weight of 386.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-phenylpropyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).