methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate

C12H15NOS2 — CID 143728509

IUPACmethyl N-ethyl-N-(2-phenylacetyl)carbamodithioate
SMILESCCN(C(=O)Cc1ccccc1)C(=S)SC
InChIInChI=1S/C12H15NOS2/c1-3-13(12(15)16-2)11(14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyKGWXYBJTNAEBJE-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.73
Rot. Bonds3

About methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate

methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate (PubChem CID 143728509) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-ethyl-N-(2-phenylacetyl)carbamodithioate
PubChem CID143728509
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Namemethyl N-ethyl-N-(2-phenylacetyl)carbamodithioate
SMILESCCN(C(=O)Cc1ccccc1)C(=S)SC
InChIInChI=1S/C12H15NOS2/c1-3-13(12(15)16-2)11(14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyKGWXYBJTNAEBJE-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.73
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 N-ethyl-N-(2-phenylacetyl)carbamodithioate?
The IUPAC name of methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate (CID 143728509) is methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate.
What is the SMILES notation for methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate?
The canonical SMILES for methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate is CCN(C(=O)Cc1ccccc1)C(=S)SC.
What is the InChIKey of methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate?
The InChIKey is KGWXYBJTNAEBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-3-13(12(15)16-2)11(14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate?
methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate has a molecular weight of 253.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-(2-phenylacetyl)carbamodithioate is sourced from PubChem (CID 143728509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).