[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate

C18H22N2OS5 — CID 73388953

IUPAC[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1csc2ccccc12
InChIInChI=1S/C18H22N2OS5/c1-19(2)17(22)25-9-12(10-26-18(23)20(3)4)16(21)14-11-24-15-8-6-5-7-13(14)15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyMPTYGZOKSJKORV-UHFFFAOYSA-N
MW442.72 g/mol
LogP4.86
Rot. Bonds6

About [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate

[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (PubChem CID 73388953) has the molecular formula C18H22N2OS5 and a molecular weight of 442.72 g/mol. Its IUPAC name is [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
PubChem CID73388953
Molecular FormulaC18H22N2OS5
Molecular Weight442.72 g/mol
Exact Mass442.03
IUPAC Name[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1csc2ccccc12
InChIInChI=1S/C18H22N2OS5/c1-19(2)17(22)25-9-12(10-26-18(23)20(3)4)16(21)14-11-24-15-8-6-5-7-13(14)15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyMPTYGZOKSJKORV-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate (CID 73388953) is [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1csc2ccccc12.
What is the InChIKey of [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
The InChIKey is MPTYGZOKSJKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS5/c1-19(2)17(22)25-9-12(10-26-18(23)20(3)4)16(21)14-11-24-15-8-6-5-7-13(14)15/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate?
[3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate has a molecular weight of 442.72 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzothiophen-3-yl)-2-(dimethylcarbamothioylsulfanylmethyl)-3-oxopropyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).