2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide

C16H11Cl4N3O3S — CID 3508978

IUPAC2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl4N3O3S/c17-8-1-3-10(11(19)5-8)15(25)21-16(27)23-22-14(24)7-26-13-4-2-9(18)6-12(13)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27)
InChIKeyOHIYYLURQXVOCY-UHFFFAOYSA-N
MW467.16 g/mol
LogP4.01
Rot. Bonds4

About 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide

2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3508978) has the molecular formula C16H11Cl4N3O3S and a molecular weight of 467.16 g/mol. Its IUPAC name is 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3508978
Molecular FormulaC16H11Cl4N3O3S
Molecular Weight467.16 g/mol
Exact Mass464.93
IUPAC Name2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl4N3O3S/c17-8-1-3-10(11(19)5-8)15(25)21-16(27)23-22-14(24)7-26-13-4-2-9(18)6-12(13)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27)
InChIKeyOHIYYLURQXVOCY-UHFFFAOYSA-N
XLogP4.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.16
LogP ≤ 54.01
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

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-(aminocarbamothioyl)-2-(2,4-dichlorophenoxy)acetamide
CID 134122788
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3508978) is 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide is O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is OHIYYLURQXVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O3S/c17-8-1-3-10(11(19)5-8)15(25)21-16(27)23-22-14(24)7-26-13-4-2-9(18)6-12(13)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27).
What are the key properties of 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide?
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 467.16 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3508978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).