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

C17H13Cl4N3O3S — CID 4500273

IUPACN-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl4N3O3S/c1-8(27-14-5-3-10(19)7-13(14)21)15(25)22-17(28)24-23-16(26)11-4-2-9(18)6-12(11)20/h2-8H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyIDONAOPKEVQUPK-UHFFFAOYSA-N
MW481.19 g/mol
LogP4.40
Rot. Bonds4

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

N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 4500273) has the molecular formula C17H13Cl4N3O3S and a molecular weight of 481.19 g/mol. Its IUPAC name is N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID4500273
Molecular FormulaC17H13Cl4N3O3S
Molecular Weight481.19 g/mol
Exact Mass478.94
IUPAC NameN-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl4N3O3S/c1-8(27-14-5-3-10(19)7-13(14)21)15(25)22-17(28)24-23-16(26)11-4-2-9(18)6-12(11)20/h2-8H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyIDONAOPKEVQUPK-UHFFFAOYSA-N
XLogP4.40
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
2-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]benzoic acid
CID 3349728
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
CID 17352396

Frequently Asked Questions

What is the IUPAC name of N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 4500273) is N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is IDONAOPKEVQUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4N3O3S/c1-8(27-14-5-3-10(19)7-13(14)21)15(25)22-17(28)24-23-16(26)11-4-2-9(18)6-12(11)20/h2-8H,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 481.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 4500273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).