(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C19H17BrClN3O3S — CID 6232718

IUPAC(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O3S/c1-12-2-4-13(5-3-12)6-9-17(25)22-19(28)24-23-18(26)11-27-16-8-7-14(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+
InChIKeyYKCVZOYKIZTBHM-RMKNXTFCSA-N
MW482.79 g/mol
LogP3.53
Rot. Bonds5

About (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6232718) has the molecular formula C19H17BrClN3O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID6232718
Molecular FormulaC19H17BrClN3O3S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC Name(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O3S/c1-12-2-4-13(5-3-12)6-9-17(25)22-19(28)24-23-18(26)11-27-16-8-7-14(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+
InChIKeyYKCVZOYKIZTBHM-RMKNXTFCSA-N
XLogP3.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 53.53
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

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 6232652
(E)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6120896
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
(E)-N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6170411
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6295518
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 4922426
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 6232718) is (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is YKCVZOYKIZTBHM-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17BrClN3O3S/c1-12-2-4-13(5-3-12)6-9-17(25)22-19(28)24-23-18(26)11-27-16-8-7-14(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+.
What are the key properties of (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 482.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).