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

C22H25Cl2N3O4S — CID 4934583

IUPACN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H25Cl2N3O4S/c1-2-3-4-5-12-30-17-9-6-15(7-10-17)21(29)25-22(32)27-26-20(28)14-31-19-11-8-16(23)13-18(19)24/h6-11,13H,2-5,12,14H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyRDTFTBPGMMAYJS-UHFFFAOYSA-N
MW498.43 g/mol
LogP4.67
Rot. Bonds10

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

N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934583) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
PubChem CID4934583
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H25Cl2N3O4S/c1-2-3-4-5-12-30-17-9-6-15(7-10-17)21(29)25-22(32)27-26-20(28)14-31-19-11-8-16(23)13-18(19)24/h6-11,13H,2-5,12,14H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyRDTFTBPGMMAYJS-UHFFFAOYSA-N
XLogP4.67
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-butoxy-N'-[2-(2,4-dichlorophenoxy)acetyl]benzohydrazide
CID 4936335
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
N'-[2-(2,4-dichlorophenoxy)acetyl]-4-propoxybenzohydrazide
CID 4938584
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930734
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (CID 4934583) is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is RDTFTBPGMMAYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-2-3-4-5-12-30-17-9-6-15(7-10-17)21(29)25-22(32)27-26-20(28)14-31-19-11-8-16(23)13-18(19)24/h6-11,13H,2-5,12,14H2,1H3,(H,26,28)(H2,25,27,29,32).
What are the key properties of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 498.43 g/mol, XLogP of 4.67, 10 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-hexoxybenzamide is sourced from PubChem (CID 4934583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).