S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H24N2O4S — CID 56529727

IUPACS-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESC=CCc1ccc(OCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(OC)c1
InChIInChI=1S/C21H24N2O4S/c1-5-6-15-7-12-18(19(13-15)26-4)27-14-20(24)22-16-8-10-17(11-9-16)28-21(25)23(2)3/h5,7-13H,1,6,14H2,2-4H3,(H,22,24)
InChIKeyIIKRSKMSFAWJAJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.21
Rot. Bonds8

About S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529727) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529727
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameS-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESC=CCc1ccc(OCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(OC)c1
InChIInChI=1S/C21H24N2O4S/c1-5-6-15-7-12-18(19(13-15)26-4)27-14-20(24)22-16-8-10-17(11-9-16)28-21(25)23(2)3/h5,7-13H,1,6,14H2,2-4H3,(H,22,24)
InChIKeyIIKRSKMSFAWJAJ-UHFFFAOYSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
N,N-diethyl-4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 8503813
2-(2-methoxy-4-prop-2-enylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 26086828
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 24683432
N-(3-ethynylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 30779256
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216393
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804200
methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 26176842
N-(2-bromophenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216414
N-(2-acetylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18168528
N-(5-bromo-2-pyridinyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78799662

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529727) is S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is C=CCc1ccc(OCC(=O)Nc2ccc(SC(=O)N(C)C)cc2)c(OC)c1.
What is the InChIKey of S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IIKRSKMSFAWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-6-15-7-12-18(19(13-15)26-4)27-14-20(24)22-16-8-10-17(11-9-16)28-21(25)23(2)3/h5,7-13H,1,6,14H2,2-4H3,(H,22,24).
What are the key properties of S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 400.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).