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

C19H17BrClN3O4S — CID 4926426

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O4S/c1-27-14-6-2-12(3-7-14)4-9-17(25)22-19(29)24-23-18(26)11-28-16-8-5-13(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyKZTTXJFZPIECCV-UHFFFAOYSA-N
MW498.79 g/mol
LogP3.23
Rot. Bonds6

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

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4926426) has the molecular formula C19H17BrClN3O4S and a molecular weight of 498.79 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID4926426
Molecular FormulaC19H17BrClN3O4S
Molecular Weight498.79 g/mol
Exact Mass496.98
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O4S/c1-27-14-6-2-12(3-7-14)4-9-17(25)22-19(29)24-23-18(26)11-28-16-8-5-13(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyKZTTXJFZPIECCV-UHFFFAOYSA-N
XLogP3.23
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.79
LogP ≤ 53.23
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

(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 6232652
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 4926426) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is KZTTXJFZPIECCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O4S/c1-27-14-6-2-12(3-7-14)4-9-17(25)22-19(29)24-23-18(26)11-28-16-8-5-13(21)10-15(16)20/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 498.79 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4926426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).