(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C20H20ClN3O3S — CID 17227694

IUPAC(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-2-27-17-10-5-14(6-11-17)7-12-18(25)22-20(28)24-23-19(26)13-15-3-8-16(21)9-4-15/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-7+
InChIKeyUROUQEFLZYGCAQ-KPKJPENVSA-N
MW417.92 g/mol
LogP3.02
Rot. Bonds6

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

(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227694) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227694
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-2-27-17-10-5-14(6-11-17)7-12-18(25)22-20(28)24-23-19(26)13-15-3-8-16(21)9-4-15/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-7+
InChIKeyUROUQEFLZYGCAQ-KPKJPENVSA-N
XLogP3.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.02
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-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
2-(4-chlorophenyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 31467291
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17195925
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227694) is (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is UROUQEFLZYGCAQ-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-2-27-17-10-5-14(6-11-17)7-12-18(25)22-20(28)24-23-19(26)13-15-3-8-16(21)9-4-15/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-7+.
What are the key properties of (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 417.92 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).