(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

C19H16Cl2N4O5S — CID 17187369

IUPAC(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16Cl2N4O5S/c1-11(30-16-8-5-13(20)10-15(16)21)18(27)23-24-19(31)22-17(26)9-4-12-2-6-14(7-3-12)25(28)29/h2-11H,1H3,(H,23,27)(H2,22,24,26,31)/b9-4+
InChIKeyNJDZHYULZUDEPJ-RUDMXATFSA-N
MW483.33 g/mol
LogP3.40
Rot. Bonds6

About (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187369) has the molecular formula C19H16Cl2N4O5S and a molecular weight of 483.33 g/mol. Its IUPAC name is (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187369
Molecular FormulaC19H16Cl2N4O5S
Molecular Weight483.33 g/mol
Exact Mass482.02
IUPAC Name(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16Cl2N4O5S/c1-11(30-16-8-5-13(20)10-15(16)21)18(27)23-24-19(31)22-17(26)9-4-12-2-6-14(7-3-12)25(28)29/h2-11H,1H3,(H,23,27)(H2,22,24,26,31)/b9-4+
InChIKeyNJDZHYULZUDEPJ-RUDMXATFSA-N
XLogP3.40
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-(2,4-dichlorophenoxy)-N'-[2-(4-nitrophenyl)acetyl]propanehydrazide
CID 3120247
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5188158
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 42561218
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187369) is (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is NJDZHYULZUDEPJ-RUDMXATFSA-N. The full InChI is InChI=1S/C19H16Cl2N4O5S/c1-11(30-16-8-5-13(20)10-15(16)21)18(27)23-24-19(31)22-17(26)9-4-12-2-6-14(7-3-12)25(28)29/h2-11H,1H3,(H,23,27)(H2,22,24,26,31)/b9-4+.
What are the key properties of (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 483.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).