O-propyl N-phenylcarbamothioate

C10H13NOS — CID 2172803

IUPACO-propyl N-phenylcarbamothioate
SMILESCCCOC(=S)Nc1ccccc1
InChIInChI=1S/C10H13NOS/c1-2-8-12-10(13)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,13)
InChIKeyNDDKPSQRCAHMFH-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.81
Rot. Bonds3

About O-propyl N-phenylcarbamothioate

O-propyl N-phenylcarbamothioate (PubChem CID 2172803) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is O-propyl N-phenylcarbamothioate.

Molecular Properties

Compound NameO-propyl N-phenylcarbamothioate
PubChem CID2172803
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameO-propyl N-phenylcarbamothioate
SMILESCCCOC(=S)Nc1ccccc1
InChIInChI=1S/C10H13NOS/c1-2-8-12-10(13)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,13)
InChIKeyNDDKPSQRCAHMFH-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.81
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 O-propyl N-phenylcarbamothioate?
The IUPAC name of O-propyl N-phenylcarbamothioate (CID 2172803) is O-propyl N-phenylcarbamothioate.
What is the SMILES notation for O-propyl N-phenylcarbamothioate?
The canonical SMILES for O-propyl N-phenylcarbamothioate is CCCOC(=S)Nc1ccccc1.
What is the InChIKey of O-propyl N-phenylcarbamothioate?
The InChIKey is NDDKPSQRCAHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-8-12-10(13)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,13).
What are the key properties of O-propyl N-phenylcarbamothioate?
O-propyl N-phenylcarbamothioate has a molecular weight of 195.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-phenylcarbamothioate is sourced from PubChem (CID 2172803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).