N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C25H24ClN3O5S — CID 4953177

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C25H24ClN3O5S/c1-17-15-19(26)9-12-22(17)34-16-23(30)28-29-25(35)27-24(31)18-7-10-21(11-8-18)33-14-13-32-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35)
InChIKeyUPMMGWBGHQYBEW-UHFFFAOYSA-N
MW514.00 g/mol
LogP3.82
Rot. Bonds9

About N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953177) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953177
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C25H24ClN3O5S/c1-17-15-19(26)9-12-22(17)34-16-23(30)28-29-25(35)27-24(31)18-7-10-21(11-8-18)33-14-13-32-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35)
InChIKeyUPMMGWBGHQYBEW-UHFFFAOYSA-N
XLogP3.82
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930734
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
2-(4-chloro-2-methylphenoxy)-N-(2-phenoxyethyl)acetamide
CID 26903383
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953177) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is UPMMGWBGHQYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-17-15-19(26)9-12-22(17)34-16-23(30)28-29-25(35)27-24(31)18-7-10-21(11-8-18)33-14-13-32-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 514.00 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).