O-benzyl N-benzylcarbamothioate

C15H15NOS — CID 57114286

IUPACO-benzyl N-benzylcarbamothioate
SMILESS=C(NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H15NOS/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,18)
InChIKeySJWXRQVEBCCJTC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.28
Rot. Bonds4

About O-benzyl N-benzylcarbamothioate

O-benzyl N-benzylcarbamothioate (PubChem CID 57114286) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is O-benzyl N-benzylcarbamothioate.

Molecular Properties

Compound NameO-benzyl N-benzylcarbamothioate
PubChem CID57114286
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC NameO-benzyl N-benzylcarbamothioate
SMILESS=C(NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H15NOS/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,18)
InChIKeySJWXRQVEBCCJTC-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.28
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-benzyl N-benzylcarbamothioate?
The IUPAC name of O-benzyl N-benzylcarbamothioate (CID 57114286) is O-benzyl N-benzylcarbamothioate.
What is the SMILES notation for O-benzyl N-benzylcarbamothioate?
The canonical SMILES for O-benzyl N-benzylcarbamothioate is S=C(NCc1ccccc1)OCc1ccccc1.
What is the InChIKey of O-benzyl N-benzylcarbamothioate?
The InChIKey is SJWXRQVEBCCJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,18).
What are the key properties of O-benzyl N-benzylcarbamothioate?
O-benzyl N-benzylcarbamothioate has a molecular weight of 257.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-benzylcarbamothioate is sourced from PubChem (CID 57114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).