(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C21H23N3O4S — CID 6132229

IUPAC(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14-10-15(2)12-18(11-14)28-13-20(26)23-24-21(29)22-19(25)9-6-16-4-7-17(27-3)8-5-16/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29)/b9-6+
InChIKeyXQUGSVFQVQYPRX-RMKNXTFCSA-N
MW413.50 g/mol
LogP2.43
Rot. Bonds6

About (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6132229) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6132229
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14-10-15(2)12-18(11-14)28-13-20(26)23-24-21(29)22-19(25)9-6-16-4-7-17(27-3)8-5-16/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29)/b9-6+
InChIKeyXQUGSVFQVQYPRX-RMKNXTFCSA-N
XLogP2.43
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6132229) is (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XQUGSVFQVQYPRX-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-10-15(2)12-18(11-14)28-13-20(26)23-24-21(29)22-19(25)9-6-16-4-7-17(27-3)8-5-16/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29)/b9-6+.
What are the key properties of (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6132229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).