[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate

C16H16N2S3 — CID 10991204

IUPAC[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SC(=S)N(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2S3/c1-17(13-9-5-3-6-10-13)15(19)21-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyVVHJPYPXQKWGKO-UHFFFAOYSA-N
MW332.52 g/mol
LogP4.56
Rot. Bonds2

About [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate

[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate (PubChem CID 10991204) has the molecular formula C16H16N2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Name[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate
PubChem CID10991204
Molecular FormulaC16H16N2S3
Molecular Weight332.52 g/mol
Exact Mass332.05
IUPAC Name[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SC(=S)N(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2S3/c1-17(13-9-5-3-6-10-13)15(19)21-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyVVHJPYPXQKWGKO-UHFFFAOYSA-N
XLogP4.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 54.56
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 [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate?
The IUPAC name of [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate (CID 10991204) is [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate.
What is the SMILES notation for [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate?
The canonical SMILES for [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate is CN(C(=S)SC(=S)N(C)c1ccccc1)c1ccccc1.
What is the InChIKey of [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate?
The InChIKey is VVHJPYPXQKWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S3/c1-17(13-9-5-3-6-10-13)15(19)21-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate?
[methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate has a molecular weight of 332.52 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenyl)carbamothioyl] N-methyl-N-phenylcarbamodithioate is sourced from PubChem (CID 10991204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).