S-phenyl N,N-dimethylcarbamothioate

C9H11NOS — CID 551887

IUPACS-phenyl N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1
InChIInChI=1S/C9H11NOS/c1-10(2)9(11)12-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyQOBYRYJXNXTWJK-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.46
Rot. Bonds1

About S-phenyl N,N-dimethylcarbamothioate

S-phenyl N,N-dimethylcarbamothioate (PubChem CID 551887) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is S-phenyl N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-phenyl N,N-dimethylcarbamothioate
PubChem CID551887
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameS-phenyl N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1
InChIInChI=1S/C9H11NOS/c1-10(2)9(11)12-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyQOBYRYJXNXTWJK-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl N,N-dimethylcarbamothioate?
The IUPAC name of S-phenyl N,N-dimethylcarbamothioate (CID 551887) is S-phenyl N,N-dimethylcarbamothioate.
What is the SMILES notation for S-phenyl N,N-dimethylcarbamothioate?
The canonical SMILES for S-phenyl N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N,N-dimethylcarbamothioate?
The InChIKey is QOBYRYJXNXTWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-10(2)9(11)12-8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of S-phenyl N,N-dimethylcarbamothioate?
S-phenyl N,N-dimethylcarbamothioate has a molecular weight of 181.26 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N,N-dimethylcarbamothioate is sourced from PubChem (CID 551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).