S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate

C12H15NOS — CID 19767771

IUPACS-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate
SMILESC=CCc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C12H15NOS/c1-4-7-10-8-5-6-9-11(10)15-12(14)13(2)3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyFOXQIQGGSCTUPL-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.19
Rot. Bonds3

About S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate

S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate (PubChem CID 19767771) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate
PubChem CID19767771
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameS-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate
SMILESC=CCc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C12H15NOS/c1-4-7-10-8-5-6-9-11(10)15-12(14)13(2)3/h4-6,8-9H,1,7H2,2-3H3
InChIKeyFOXQIQGGSCTUPL-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate (CID 19767771) is S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate is C=CCc1ccccc1SC(=O)N(C)C.
What is the InChIKey of S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is FOXQIQGGSCTUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-4-7-10-8-5-6-9-11(10)15-12(14)13(2)3/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate?
S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 221.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-prop-2-enylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 19767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).