(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C21H21N3O4S — CID 6232565

IUPAC(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-14-28-17-11-8-16(9-12-17)20(26)23-24-21(29)22-19(25)13-10-15-6-4-5-7-18(15)27-2/h3-13H,1,14H2,2H3,(H,23,26)(H2,22,24,25,29)/b13-10+
InChIKeyGKOHCLXRWZTSJP-JLHYYAGUSA-N
MW411.48 g/mol
LogP2.61
Rot. Bonds7

About (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6232565) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6232565
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-14-28-17-11-8-16(9-12-17)20(26)23-24-21(29)22-19(25)13-10-15-6-4-5-7-18(15)27-2/h3-13H,1,14H2,2H3,(H,23,26)(H2,22,24,25,29)/b13-10+
InChIKeyGKOHCLXRWZTSJP-JLHYYAGUSA-N
XLogP2.61
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4926114
(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232564
(E)-3-(2-methoxyphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 6235261
4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6092359
2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4946257
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-prop-2-enoxybenzohydrazide
CID 6232483

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 6232565) is (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is C=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2OC)cc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is GKOHCLXRWZTSJP-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-14-28-17-11-8-16(9-12-17)20(26)23-24-21(29)22-19(25)13-10-15-6-4-5-7-18(15)27-2/h3-13H,1,14H2,2H3,(H,23,26)(H2,22,24,25,29)/b13-10+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6232565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).