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

C21H23N3O4S — CID 4529406

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H23N3O4S/c1-14-10-15(2)12-17(11-14)28-13-20(26)23-24-21(29)22-19(25)9-8-16-6-4-5-7-18(16)27-3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyWXWRCQLXSDQJQQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.43
Rot. Bonds6

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

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 4529406) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID4529406
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H23N3O4S/c1-14-10-15(2)12-17(11-14)28-13-20(26)23-24-21(29)22-19(25)9-8-16-6-4-5-7-18(16)27-3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyWXWRCQLXSDQJQQ-UHFFFAOYSA-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-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
(E)-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17344022
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
(E)-3-(2,5-dimethoxyphenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 19167688
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3334135
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4561664
(E)-3-(2-bromophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9470661
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 4529406) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is WXWRCQLXSDQJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-10-15(2)12-17(11-14)28-13-20(26)23-24-21(29)22-19(25)9-8-16-6-4-5-7-18(16)27-3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-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 N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).