[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate

C18H20N2S3 — CID 134917372

IUPAC[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
SMILESCN(Cc1ccccc1)C(=S)SC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C18H20N2S3/c1-19(13-15-9-5-3-6-10-15)17(21)23-18(22)20(2)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyUEULUCZNBQGEMF-UHFFFAOYSA-N
MW360.57 g/mol
LogP4.55
Rot. Bonds4

About [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate

[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate (PubChem CID 134917372) has the molecular formula C18H20N2S3 and a molecular weight of 360.57 g/mol. Its IUPAC name is [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate.

Molecular Properties

Compound Name[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
PubChem CID134917372
Molecular FormulaC18H20N2S3
Molecular Weight360.57 g/mol
Exact Mass360.08
IUPAC Name[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
SMILESCN(Cc1ccccc1)C(=S)SC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C18H20N2S3/c1-19(13-15-9-5-3-6-10-15)17(21)23-18(22)20(2)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyUEULUCZNBQGEMF-UHFFFAOYSA-N
XLogP4.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate?
The IUPAC name of [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate (CID 134917372) is [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate.
What is the SMILES notation for [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate?
The canonical SMILES for [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate is CN(Cc1ccccc1)C(=S)SC(=S)N(C)Cc1ccccc1.
What is the InChIKey of [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate?
The InChIKey is UEULUCZNBQGEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S3/c1-19(13-15-9-5-3-6-10-15)17(21)23-18(22)20(2)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3.
What are the key properties of [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate?
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate has a molecular weight of 360.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate is sourced from PubChem (CID 134917372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).