methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate

C20H31N3O3S — CID 72544854

IUPACmethyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate
SMILESCCCNC(=S)Nc1cc(/C=C/C(=O)OC)ccc1OCCN(CC)CC
InChIInChI=1S/C20H31N3O3S/c1-5-12-21-20(27)22-17-15-16(9-11-19(24)25-4)8-10-18(17)26-14-13-23(6-2)7-3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,21,22,27)/b11-9+
InChIKeyATUNXINLKNBZBY-PKNBQFBNSA-N
MW393.55 g/mol
LogP3.29
Rot. Bonds11

About methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate

methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate (PubChem CID 72544854) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate
PubChem CID72544854
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Namemethyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate
SMILESCCCNC(=S)Nc1cc(/C=C/C(=O)OC)ccc1OCCN(CC)CC
InChIInChI=1S/C20H31N3O3S/c1-5-12-21-20(27)22-17-15-16(9-11-19(24)25-4)8-10-18(17)26-14-13-23(6-2)7-3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,21,22,27)/b11-9+
InChIKeyATUNXINLKNBZBY-PKNBQFBNSA-N
XLogP3.29
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763545
(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 72544182
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-propylprop-2-enamide
CID 82153048
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
CID 72544404
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
CID 67385624
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
(Z)-3-(3-amino-4-methoxyphenyl)-N-[3-(diethylamino)propyl]prop-2-enamide
CID 82152836

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate (CID 72544854) is methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate is CCCNC(=S)Nc1cc(/C=C/C(=O)OC)ccc1OCCN(CC)CC.
What is the InChIKey of methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate?
The InChIKey is ATUNXINLKNBZBY-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-5-12-21-20(27)22-17-15-16(9-11-19(24)25-4)8-10-18(17)26-14-13-23(6-2)7-3/h8-11,15H,5-7,12-14H2,1-4H3,(H2,21,22,27)/b11-9+.
What are the key properties of methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate has a molecular weight of 393.55 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 72544854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).