S-(4-methylphenyl) N-methylcarbamothioate

C9H11NOS — CID 27669

IUPACS-(4-methylphenyl) N-methylcarbamothioate
SMILESCNC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C9H11NOS/c1-7-3-5-8(6-4-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
InChIKeyQGAUXQOYLNHWDG-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.43
Rot. Bonds1

About S-(4-methylphenyl) N-methylcarbamothioate

S-(4-methylphenyl) N-methylcarbamothioate (PubChem CID 27669) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is S-(4-methylphenyl) N-methylcarbamothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) N-methylcarbamothioate
PubChem CID27669
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameS-(4-methylphenyl) N-methylcarbamothioate
SMILESCNC(=O)Sc1ccc(C)cc1
InChIInChI=1S/C9H11NOS/c1-7-3-5-8(6-4-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
InChIKeyQGAUXQOYLNHWDG-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.43
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-(4-methylphenyl) N-methylcarbamothioate?
The IUPAC name of S-(4-methylphenyl) N-methylcarbamothioate (CID 27669) is S-(4-methylphenyl) N-methylcarbamothioate.
What is the SMILES notation for S-(4-methylphenyl) N-methylcarbamothioate?
The canonical SMILES for S-(4-methylphenyl) N-methylcarbamothioate is CNC(=O)Sc1ccc(C)cc1.
What is the InChIKey of S-(4-methylphenyl) N-methylcarbamothioate?
The InChIKey is QGAUXQOYLNHWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-3-5-8(6-4-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11).
What are the key properties of S-(4-methylphenyl) N-methylcarbamothioate?
S-(4-methylphenyl) N-methylcarbamothioate has a molecular weight of 181.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) N-methylcarbamothioate is sourced from PubChem (CID 27669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).