ethyl N-phenylcarbamodithioate

C9H11NS2 — CID 3032584

IUPACethyl N-phenylcarbamodithioate
SMILESCCSC(=S)Nc1ccccc1
InChIInChI=1S/C9H11NS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKeyGWCGONFKYSQUBK-UHFFFAOYSA-N
MW197.33 g/mol
LogP3.14
Rot. Bonds2

About ethyl N-phenylcarbamodithioate

ethyl N-phenylcarbamodithioate (PubChem CID 3032584) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is ethyl N-phenylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-phenylcarbamodithioate
PubChem CID3032584
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Nameethyl N-phenylcarbamodithioate
SMILESCCSC(=S)Nc1ccccc1
InChIInChI=1S/C9H11NS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKeyGWCGONFKYSQUBK-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 ethyl N-phenylcarbamodithioate?
The IUPAC name of ethyl N-phenylcarbamodithioate (CID 3032584) is ethyl N-phenylcarbamodithioate.
What is the SMILES notation for ethyl N-phenylcarbamodithioate?
The canonical SMILES for ethyl N-phenylcarbamodithioate is CCSC(=S)Nc1ccccc1.
What is the InChIKey of ethyl N-phenylcarbamodithioate?
The InChIKey is GWCGONFKYSQUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11).
What are the key properties of ethyl N-phenylcarbamodithioate?
ethyl N-phenylcarbamodithioate has a molecular weight of 197.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-phenylcarbamodithioate is sourced from PubChem (CID 3032584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).