2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide

C17H14Cl2N4O5S — CID 4500086

IUPAC2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O5S/c1-9(28-14-6-5-11(18)8-13(14)19)15(24)20-17(29)22-21-16(25)10-3-2-4-12(7-10)23(26)27/h2-9H,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyZAWQYYZGKUYAJA-UHFFFAOYSA-N
MW457.30 g/mol
LogP3.00
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide (PubChem CID 4500086) has the molecular formula C17H14Cl2N4O5S and a molecular weight of 457.30 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
PubChem CID4500086
Molecular FormulaC17H14Cl2N4O5S
Molecular Weight457.30 g/mol
Exact Mass456.01
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O5S/c1-9(28-14-6-5-11(18)8-13(14)19)15(24)20-17(29)22-21-16(25)10-3-2-4-12(7-10)23(26)27/h2-9H,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyZAWQYYZGKUYAJA-UHFFFAOYSA-N
XLogP3.00
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5188158
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 42561218
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052
(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187369
3-bromo-N'-[2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 54790817
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide (CID 4500086) is 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is ZAWQYYZGKUYAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O5S/c1-9(28-14-6-5-11(18)8-13(14)19)15(24)20-17(29)22-21-16(25)10-3-2-4-12(7-10)23(26)27/h2-9H,1H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 457.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 4500086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).