O-butyl N-phenylcarbamothioate

C11H15NOS — CID 3034618

IUPACO-butyl N-phenylcarbamothioate
SMILESCCCCOC(=S)Nc1ccccc1
InChIInChI=1S/C11H15NOS/c1-2-3-9-13-11(14)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,14)
InChIKeyAFLJZONKLOTDEJ-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.20
Rot. Bonds4

About O-butyl N-phenylcarbamothioate

O-butyl N-phenylcarbamothioate (PubChem CID 3034618) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is O-butyl N-phenylcarbamothioate.

Molecular Properties

Compound NameO-butyl N-phenylcarbamothioate
PubChem CID3034618
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameO-butyl N-phenylcarbamothioate
SMILESCCCCOC(=S)Nc1ccccc1
InChIInChI=1S/C11H15NOS/c1-2-3-9-13-11(14)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,14)
InChIKeyAFLJZONKLOTDEJ-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-butyl N-phenylcarbamothioate?
The IUPAC name of O-butyl N-phenylcarbamothioate (CID 3034618) is O-butyl N-phenylcarbamothioate.
What is the SMILES notation for O-butyl N-phenylcarbamothioate?
The canonical SMILES for O-butyl N-phenylcarbamothioate is CCCCOC(=S)Nc1ccccc1.
What is the InChIKey of O-butyl N-phenylcarbamothioate?
The InChIKey is AFLJZONKLOTDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-3-9-13-11(14)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,14).
What are the key properties of O-butyl N-phenylcarbamothioate?
O-butyl N-phenylcarbamothioate has a molecular weight of 209.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl N-phenylcarbamothioate is sourced from PubChem (CID 3034618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).