(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C18H18BrN3O4S — CID 6295518

IUPAC(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(C)o2)c(Br)c1
InChIInChI=1S/C18H18BrN3O4S/c1-11-3-7-15(14(19)9-11)25-10-17(24)21-22-18(27)20-16(23)8-6-13-5-4-12(2)26-13/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b8-6+
InChIKeyXFKWVFGHLACXRV-SOFGYWHQSA-N
MW452.33 g/mol
LogP2.77
Rot. Bonds5

About (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 6295518) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID6295518
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(C)o2)c(Br)c1
InChIInChI=1S/C18H18BrN3O4S/c1-11-3-7-15(14(19)9-11)25-10-17(24)21-22-18(27)20-16(23)8-6-13-5-4-12(2)26-13/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b8-6+
InChIKeyXFKWVFGHLACXRV-SOFGYWHQSA-N
XLogP2.77
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.77
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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6296824
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5192439
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176414
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5179748
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 6295518) is (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(C)o2)c(Br)c1.
What is the InChIKey of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is XFKWVFGHLACXRV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-11-3-7-15(14(19)9-11)25-10-17(24)21-22-18(27)20-16(23)8-6-13-5-4-12(2)26-13/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,27)/b8-6+.
What are the key properties of (E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 452.33 g/mol, XLogP of 2.77, 5 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-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 6295518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).