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

C21H23N3O3S — CID 4504677

IUPACN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-7-17(8-5-14)9-11-19(25)22-21(28)24-23-20(26)13-27-18-10-6-15(2)12-16(18)3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,28)
InChIKeyGBLGOFMINOQRAC-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.73
Rot. Bonds5

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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4504677) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4504677
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-7-17(8-5-14)9-11-19(25)22-21(28)24-23-20(26)13-27-18-10-6-15(2)12-16(18)3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,28)
InChIKeyGBLGOFMINOQRAC-UHFFFAOYSA-N
XLogP2.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6120896
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 4504677) is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1.
What is the InChIKey of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GBLGOFMINOQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-7-17(8-5-14)9-11-19(25)22-21(28)24-23-20(26)13-27-18-10-6-15(2)12-16(18)3/h4-12H,13H2,1-3H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 397.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).