S-phenyl N-methylcarbamothioate

C8H9NOS — CID 573594

IUPACS-phenyl N-methylcarbamothioate
SMILESCNC(=O)Sc1ccccc1
InChIInChI=1S/C8H9NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyNPQONXIVTPCTNX-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.12
Rot. Bonds1

About S-phenyl N-methylcarbamothioate

S-phenyl N-methylcarbamothioate (PubChem CID 573594) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is S-phenyl N-methylcarbamothioate.

Molecular Properties

Compound NameS-phenyl N-methylcarbamothioate
PubChem CID573594
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameS-phenyl N-methylcarbamothioate
SMILESCNC(=O)Sc1ccccc1
InChIInChI=1S/C8H9NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyNPQONXIVTPCTNX-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-methylcarbamothioate?
The IUPAC name of S-phenyl N-methylcarbamothioate (CID 573594) is S-phenyl N-methylcarbamothioate.
What is the SMILES notation for S-phenyl N-methylcarbamothioate?
The canonical SMILES for S-phenyl N-methylcarbamothioate is CNC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N-methylcarbamothioate?
The InChIKey is NPQONXIVTPCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of S-phenyl N-methylcarbamothioate?
S-phenyl N-methylcarbamothioate has a molecular weight of 167.23 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-methylcarbamothioate is sourced from PubChem (CID 573594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).