2-phenylethyl N,N-diethylcarbamodithioate

C13H19NS2 — CID 22463827

IUPAC2-phenylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCc1ccccc1
InChIInChI=1S/C13H19NS2/c1-3-14(4-2)13(15)16-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyAXLIUHFWGFTOER-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.59
Rot. Bonds5

About 2-phenylethyl N,N-diethylcarbamodithioate

2-phenylethyl N,N-diethylcarbamodithioate (PubChem CID 22463827) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 2-phenylethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-phenylethyl N,N-diethylcarbamodithioate
PubChem CID22463827
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name2-phenylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCc1ccccc1
InChIInChI=1S/C13H19NS2/c1-3-14(4-2)13(15)16-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyAXLIUHFWGFTOER-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.59
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 2-phenylethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-phenylethyl N,N-diethylcarbamodithioate (CID 22463827) is 2-phenylethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-phenylethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-phenylethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N,N-diethylcarbamodithioate?
The InChIKey is AXLIUHFWGFTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-3-14(4-2)13(15)16-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 2-phenylethyl N,N-diethylcarbamodithioate?
2-phenylethyl N,N-diethylcarbamodithioate has a molecular weight of 253.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 22463827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).