benzyl N-methyl-N-phenylcarbamodithioate

C15H15NS2 — CID 561613

IUPACbenzyl N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS2/c1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyPSASNYKGRWXKIQ-UHFFFAOYSA-N
MW273.43 g/mol
LogP4.34
Rot. Bonds3

About benzyl N-methyl-N-phenylcarbamodithioate

benzyl N-methyl-N-phenylcarbamodithioate (PubChem CID 561613) has the molecular formula C15H15NS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is benzyl N-methyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Namebenzyl N-methyl-N-phenylcarbamodithioate
PubChem CID561613
Molecular FormulaC15H15NS2
Molecular Weight273.43 g/mol
Exact Mass273.06
IUPAC Namebenzyl N-methyl-N-phenylcarbamodithioate
SMILESCN(C(=S)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS2/c1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyPSASNYKGRWXKIQ-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-methyl-N-phenylcarbamodithioate?
The IUPAC name of benzyl N-methyl-N-phenylcarbamodithioate (CID 561613) is benzyl N-methyl-N-phenylcarbamodithioate.
What is the SMILES notation for benzyl N-methyl-N-phenylcarbamodithioate?
The canonical SMILES for benzyl N-methyl-N-phenylcarbamodithioate is CN(C(=S)SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-methyl-N-phenylcarbamodithioate?
The InChIKey is PSASNYKGRWXKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS2/c1-16(14-10-6-3-7-11-14)15(17)18-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of benzyl N-methyl-N-phenylcarbamodithioate?
benzyl N-methyl-N-phenylcarbamodithioate has a molecular weight of 273.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-phenylcarbamodithioate is sourced from PubChem (CID 561613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).