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

C19H20BrN3O4S — CID 5192439

IUPACN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)c(Br)c1
InChIInChI=1S/C19H20BrN3O4S/c1-3-13-5-8-16(15(20)10-13)26-11-18(25)22-23-19(28)21-17(24)9-7-14-6-4-12(2)27-14/h4-10H,3,11H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyODKXCPLKXGZEKF-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.03
Rot. Bonds6

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

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 5192439) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID5192439
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)c(Br)c1
InChIInChI=1S/C19H20BrN3O4S/c1-3-13-5-8-16(15(20)10-13)26-11-18(25)22-23-19(28)21-17(24)9-7-14-6-4-12(2)27-14/h4-10H,3,11H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyODKXCPLKXGZEKF-UHFFFAOYSA-N
XLogP3.03
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.03
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
(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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4629485
(2-bromo-4-ethylphenyl) (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 932753
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5179748
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 5192439) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)C=Cc2ccc(C)o2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is ODKXCPLKXGZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-3-13-5-8-16(15(20)10-13)26-11-18(25)22-23-19(28)21-17(24)9-7-14-6-4-12(2)27-14/h4-10H,3,11H2,1-2H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 466.36 g/mol, XLogP of 3.03, 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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 5192439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).