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

C23H26BrN3O4S — CID 6231391

IUPAC(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H26BrN3O4S/c1-23(2,3)16-8-11-19(18(24)13-16)31-14-21(29)26-27-22(32)25-20(28)12-7-15-5-9-17(30-4)10-6-15/h5-13H,14H2,1-4H3,(H,26,29)(H2,25,27,28,32)/b12-7+
InChIKeyJUEKSPFJQJWQCB-KPKJPENVSA-N
MW520.45 g/mol
LogP3.87
Rot. Bonds6

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

(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6231391) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6231391
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H26BrN3O4S/c1-23(2,3)16-8-11-19(18(24)13-16)31-14-21(29)26-27-22(32)25-20(28)12-7-15-5-9-17(30-4)10-6-15/h5-13H,14H2,1-4H3,(H,26,29)(H2,25,27,28,32)/b12-7+
InChIKeyJUEKSPFJQJWQCB-KPKJPENVSA-N
XLogP3.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.87
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-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 4922426
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(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
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 4943032
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6231391) is (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is JUEKSPFJQJWQCB-KPKJPENVSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-23(2,3)16-8-11-19(18(24)13-16)31-14-21(29)26-27-22(32)25-20(28)12-7-15-5-9-17(30-4)10-6-15/h5-13H,14H2,1-4H3,(H,26,29)(H2,25,27,28,32)/b12-7+.
What are the key properties of (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 520.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6231391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).