N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide

C21H22BrN3O3S — CID 1297141

IUPACN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22BrN3O3S/c1-13(2)20(27)23-16-6-8-17(9-7-16)24-21(29)25-19(26)11-4-14-12-15(22)5-10-18(14)28-3/h4-13H,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyACENBXAKULUKAB-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.58
Rot. Bonds6

About N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide

N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 1297141) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID1297141
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC NameN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22BrN3O3S/c1-13(2)20(27)23-16-6-8-17(9-7-16)24-21(29)25-19(26)11-4-14-12-15(22)5-10-18(14)28-3/h4-13H,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyACENBXAKULUKAB-UHFFFAOYSA-N
XLogP4.58
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133625
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 6134723
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509565
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide (CID 1297141) is N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide is COc1ccc(Br)cc1C=CC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is ACENBXAKULUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-13(2)20(27)23-16-6-8-17(9-7-16)24-21(29)25-19(26)11-4-14-12-15(22)5-10-18(14)28-3/h4-13H,1-3H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 476.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 1297141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).