S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate

C11H13NO3S — CID 121223557

IUPACS-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
SMILESCOc1ccc(SC(=O)N(C)C)c(C=O)c1
InChIInChI=1S/C11H13NO3S/c1-12(2)11(14)16-10-5-4-9(15-3)6-8(10)7-13/h4-7H,1-3H3
InChIKeyYBPUXOQEVFOZOT-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.28
Rot. Bonds3

About S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate

S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate (PubChem CID 121223557) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
PubChem CID121223557
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC NameS-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
SMILESCOc1ccc(SC(=O)N(C)C)c(C=O)c1
InChIInChI=1S/C11H13NO3S/c1-12(2)11(14)16-10-5-4-9(15-3)6-8(10)7-13/h4-7H,1-3H3
InChIKeyYBPUXOQEVFOZOT-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate
CID 172595876
S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate
CID 20792740
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
N-cyclopropyl-2-(2-formyl-4-methoxyphenoxy)propanamide
CID 43212710
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 82001811
S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate
CID 164598165
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
2-(2-formyl-4-methoxyphenyl)-5-methoxybenzamide
CID 174287412
S-[2-[(E)-methoxyiminomethyl]phenyl] N,N-dimethylcarbamothioate
CID 88689050
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
4-methoxy-N,N-dimethyl-2-[(E)-prop-1-enyl]benzamide
CID 132533977

Frequently Asked Questions

What is the IUPAC name of S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate (CID 121223557) is S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate is COc1ccc(SC(=O)N(C)C)c(C=O)c1.
What is the InChIKey of S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate?
The InChIKey is YBPUXOQEVFOZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12(2)11(14)16-10-5-4-9(15-3)6-8(10)7-13/h4-7H,1-3H3.
What are the key properties of S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate?
S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate has a molecular weight of 239.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 121223557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).