(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C20H20BrN3O3S — CID 17227672

IUPAC(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-3-27-16-9-5-14(6-10-16)7-11-18(25)22-20(28)24-23-19(26)15-8-4-13(2)17(21)12-15/h4-12H,3H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b11-7+
InChIKeyUTQXGGCJTXJCON-YRNVUSSQSA-N
MW462.37 g/mol
LogP3.51
Rot. Bonds5

About (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227672) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227672
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-3-27-16-9-5-14(6-10-16)7-11-18(25)22-20(28)24-23-19(26)15-8-4-13(2)17(21)12-15/h4-12H,3H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b11-7+
InChIKeyUTQXGGCJTXJCON-YRNVUSSQSA-N
XLogP3.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117603
(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 17227698
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17195925
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227672) is (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is UTQXGGCJTXJCON-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-3-27-16-9-5-14(6-10-16)7-11-18(25)22-20(28)24-23-19(26)15-8-4-13(2)17(21)12-15/h4-12H,3H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b11-7+.
What are the key properties of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 462.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).