O-ethyl N-phenylcarbamothioate

C9H11NOS — CID 1380731

IUPACO-ethyl N-phenylcarbamothioate
SMILESCCOC(=S)Nc1ccccc1
InChIInChI=1S/C9H11NOS/c1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,12)
InChIKeyWXNKKAIEQXMTBZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.42
Rot. Bonds2

About O-ethyl N-phenylcarbamothioate

O-ethyl N-phenylcarbamothioate (PubChem CID 1380731) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is O-ethyl N-phenylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-phenylcarbamothioate
PubChem CID1380731
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameO-ethyl N-phenylcarbamothioate
SMILESCCOC(=S)Nc1ccccc1
InChIInChI=1S/C9H11NOS/c1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,12)
InChIKeyWXNKKAIEQXMTBZ-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Propham
CID 24685
Ethyl N-phenylcarbamate
CID 7591
N-Phenylethanethioamide
CID 820777
Methyl phenylcarbamate
CID 17451
Carbanilic acid, p-iodo-, ethyl ester
CID 53741
Butyl carbanilate
CID 15233
Sec-butyl carbanilate
CID 259745
O-propyl phenylthiocarbamate
CID 2172803
O-Butyl N-phenylcarbamothioate
CID 3034618
Carbamodithioic acid, N-phenyl-, ammonium salt (1:1)
CID 3032377
o-Isobutyl phenylthiocarbamate
CID 777957
Methyl N-phenylcarbamodithioate
CID 3032344

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-phenylcarbamothioate?
The IUPAC name of O-ethyl N-phenylcarbamothioate (CID 1380731) is O-ethyl N-phenylcarbamothioate.
What is the SMILES notation for O-ethyl N-phenylcarbamothioate?
The canonical SMILES for O-ethyl N-phenylcarbamothioate is CCOC(=S)Nc1ccccc1.
What is the InChIKey of O-ethyl N-phenylcarbamothioate?
The InChIKey is WXNKKAIEQXMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,12).
What are the key properties of O-ethyl N-phenylcarbamothioate?
O-ethyl N-phenylcarbamothioate has a molecular weight of 181.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-phenylcarbamothioate is sourced from PubChem (CID 1380731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).