S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate

C22H28N2O3S — CID 164598165

IUPACS-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate
SMILESC=C(c1cc(OC)ccc1-c1ccc(OC)cc1SC(=O)N(C)C)N(C)CC
InChIInChI=1S/C22H28N2O3S/c1-8-24(5)15(2)20-13-16(26-6)9-11-18(20)19-12-10-17(27-7)14-21(19)28-22(25)23(3)4/h9-14H,2,8H2,1,3-7H3
InChIKeyRYNJAOQKCDLBNW-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.07
Rot. Bonds7

About S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate

S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate (PubChem CID 164598165) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate
PubChem CID164598165
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameS-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate
SMILESC=C(c1cc(OC)ccc1-c1ccc(OC)cc1SC(=O)N(C)C)N(C)CC
InChIInChI=1S/C22H28N2O3S/c1-8-24(5)15(2)20-13-16(26-6)9-11-18(20)19-12-10-17(27-7)14-21(19)28-22(25)23(3)4/h9-14H,2,8H2,1,3-7H3
InChIKeyRYNJAOQKCDLBNW-UHFFFAOYSA-N
XLogP5.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
N,N-diethyl-5-methoxy-2-(4-methoxy-2-methylsulfanylphenyl)benzamide
CID 170746251
N,N-diethyl-5-methoxy-2-(4-methoxy-2-methylsulfanylphenyl)benzamide;N,N-dimethylformamide
CID 170746250
S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate
CID 20792740
S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
CID 121223557
1-ethyl-4-methoxy-2-prop-1-en-2-ylbenzene
CID 70233927
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
2-bromo-5-methoxy-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 60745117
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
CID 122400603
N-(1-hydroxypropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 112704642
N-ethyl-2-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 103108710

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate (CID 164598165) is S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate is C=C(c1cc(OC)ccc1-c1ccc(OC)cc1SC(=O)N(C)C)N(C)CC.
What is the InChIKey of S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate?
The InChIKey is RYNJAOQKCDLBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-8-24(5)15(2)20-13-16(26-6)9-11-18(20)19-12-10-17(27-7)14-21(19)28-22(25)23(3)4/h9-14H,2,8H2,1,3-7H3.
What are the key properties of S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate?
S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate has a molecular weight of 400.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[1-[ethyl(methyl)amino]ethenyl]-4-methoxyphenyl]-5-methoxyphenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 164598165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).