O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate

C21H25NO5S — CID 71767196

IUPACO-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c1OC(=S)N(C)C
InChIInChI=1S/C21H25NO5S/c1-22(2)21(28)27-19-15(8-7-9-16(19)23-3)11-10-14-12-17(24-4)20(26-6)18(13-14)25-5/h7-13H,1-6H3/b11-10-
InChIKeyXGJVJXSLPBFPFR-KHPPLWFESA-N
MW403.50 g/mol
LogP4.12
Rot. Bonds7

About O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate

O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 71767196) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID71767196
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC NameO-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c1OC(=S)N(C)C
InChIInChI=1S/C21H25NO5S/c1-22(2)21(28)27-19-15(8-7-9-16(19)23-3)11-10-14-12-17(24-4)20(26-6)18(13-14)25-5/h7-13H,1-6H3/b11-10-
InChIKeyXGJVJXSLPBFPFR-KHPPLWFESA-N
XLogP4.12
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]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

3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
4-[2-(2,3-dimethoxyphenyl)ethenyl]-N,N-bis[4-[2-(2,3-dimethoxyphenyl)ethenyl]phenyl]aniline
CID 134974449
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
(E)-N-[2-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359871
6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
CID 10426212
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
(E)-N-[2-hydroxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 135360314
(E)-3-(3-hydroxyphenyl)-N-[2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359576

Frequently Asked Questions

What is the IUPAC name of O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate (CID 71767196) is O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate is COc1cccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c1OC(=S)N(C)C.
What is the InChIKey of O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XGJVJXSLPBFPFR-KHPPLWFESA-N. The full InChI is InChI=1S/C21H25NO5S/c1-22(2)21(28)27-19-15(8-7-9-16(19)23-3)11-10-14-12-17(24-4)20(26-6)18(13-14)25-5/h7-13H,1-6H3/b11-10-.
What are the key properties of O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate?
O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 403.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 71767196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).