O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate

C10H13NOS2 — CID 22909137

IUPACO-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate
SMILESCSc1ccc(OC(=S)N(C)C)cc1
InChIInChI=1S/C10H13NOS2/c1-11(2)10(13)12-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3
InChIKeyLUAMMWNWVCAWJT-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.63
Rot. Bonds2

About O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate

O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate (PubChem CID 22909137) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate
PubChem CID22909137
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC NameO-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate
SMILESCSc1ccc(OC(=S)N(C)C)cc1
InChIInChI=1S/C10H13NOS2/c1-11(2)10(13)12-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3
InChIKeyLUAMMWNWVCAWJT-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate (CID 22909137) is O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate is CSc1ccc(OC(=S)N(C)C)cc1.
What is the InChIKey of O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is LUAMMWNWVCAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-11(2)10(13)12-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3.
What are the key properties of O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate?
O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 227.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylsulfanylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 22909137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).