O-propan-2-yl N-benzylcarbamothioate

C11H15NOS — CID 26794538

IUPACO-propan-2-yl N-benzylcarbamothioate
SMILESCC(C)OC(=S)NCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-9(2)13-11(14)12-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,14)
InChIKeyVXNDLKVZIVDSGP-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.49
Rot. Bonds3

About O-propan-2-yl N-benzylcarbamothioate

O-propan-2-yl N-benzylcarbamothioate (PubChem CID 26794538) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is O-propan-2-yl N-benzylcarbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-benzylcarbamothioate
PubChem CID26794538
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameO-propan-2-yl N-benzylcarbamothioate
SMILESCC(C)OC(=S)NCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-9(2)13-11(14)12-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,14)
InChIKeyVXNDLKVZIVDSGP-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.49
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-propan-2-yl N-benzylcarbamothioate?
The IUPAC name of O-propan-2-yl N-benzylcarbamothioate (CID 26794538) is O-propan-2-yl N-benzylcarbamothioate.
What is the SMILES notation for O-propan-2-yl N-benzylcarbamothioate?
The canonical SMILES for O-propan-2-yl N-benzylcarbamothioate is CC(C)OC(=S)NCc1ccccc1.
What is the InChIKey of O-propan-2-yl N-benzylcarbamothioate?
The InChIKey is VXNDLKVZIVDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-9(2)13-11(14)12-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,14).
What are the key properties of O-propan-2-yl N-benzylcarbamothioate?
O-propan-2-yl N-benzylcarbamothioate has a molecular weight of 209.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-benzylcarbamothioate is sourced from PubChem (CID 26794538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).