S-(2-methylphenyl) N,N-diethylcarbamothioate

C12H17NOS — CID 11172111

IUPACS-(2-methylphenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1ccccc1C
InChIInChI=1S/C12H17NOS/c1-4-13(5-2)12(14)15-11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
InChIKeyMJQKXSFZEVABHP-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.55
Rot. Bonds3

About S-(2-methylphenyl) N,N-diethylcarbamothioate

S-(2-methylphenyl) N,N-diethylcarbamothioate (PubChem CID 11172111) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-(2-methylphenyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(2-methylphenyl) N,N-diethylcarbamothioate
PubChem CID11172111
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-(2-methylphenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1ccccc1C
InChIInChI=1S/C12H17NOS/c1-4-13(5-2)12(14)15-11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
InChIKeyMJQKXSFZEVABHP-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.55
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-(2-methylphenyl) N,N-diethylcarbamothioate?
The IUPAC name of S-(2-methylphenyl) N,N-diethylcarbamothioate (CID 11172111) is S-(2-methylphenyl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(2-methylphenyl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(2-methylphenyl) N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1ccccc1C.
What is the InChIKey of S-(2-methylphenyl) N,N-diethylcarbamothioate?
The InChIKey is MJQKXSFZEVABHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-4-13(5-2)12(14)15-11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3.
What are the key properties of S-(2-methylphenyl) N,N-diethylcarbamothioate?
S-(2-methylphenyl) N,N-diethylcarbamothioate has a molecular weight of 223.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylphenyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 11172111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).