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

C24H21Cl2N3O4S — CID 4957177

IUPACN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2N3O4S/c25-18-8-11-21(20(26)14-18)33-15-22(30)28-29-24(34)27-23(31)17-6-9-19(10-7-17)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34)
InChIKeyZXFHTQSTJMLWSA-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.33
Rot. Bonds8

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

N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4957177) has the molecular formula C24H21Cl2N3O4S and a molecular weight of 518.42 g/mol. Its IUPAC name is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4957177
Molecular FormulaC24H21Cl2N3O4S
Molecular Weight518.42 g/mol
Exact Mass517.06
IUPAC NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2N3O4S/c25-18-8-11-21(20(26)14-18)33-15-22(30)28-29-24(34)27-23(31)17-6-9-19(10-7-17)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34)
InChIKeyZXFHTQSTJMLWSA-UHFFFAOYSA-N
XLogP4.33
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
N'-[2-(2,4-dichlorophenoxy)acetyl]-4-propoxybenzohydrazide
CID 4938584
4-butoxy-N'-[2-(2,4-dichlorophenoxy)acetyl]benzohydrazide
CID 4936335
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-phenoxypropanehydrazide
CID 19168021

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4957177) is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is ZXFHTQSTJMLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4S/c25-18-8-11-21(20(26)14-18)33-15-22(30)28-29-24(34)27-23(31)17-6-9-19(10-7-17)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34).
What are the key properties of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 518.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4957177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).