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

C24H29Cl2N3O4S — CID 4934626

IUPACN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-2-3-4-5-14-32-19-11-8-17(9-12-19)23(31)27-24(34)29-28-22(30)7-6-15-33-21-13-10-18(25)16-20(21)26/h8-13,16H,2-7,14-15H2,1H3,(H,28,30)(H2,27,29,31,34)
InChIKeyXSSMUTWQXUXNRM-UHFFFAOYSA-N
MW526.49 g/mol
LogP5.45
Rot. Bonds12

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

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934626) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
PubChem CID4934626
Molecular FormulaC24H29Cl2N3O4S
Molecular Weight526.49 g/mol
Exact Mass525.13
IUPAC NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-2-3-4-5-14-32-19-11-8-17(9-12-19)23(31)27-24(34)29-28-22(30)7-6-15-33-21-13-10-18(25)16-20(21)26/h8-13,16H,2-7,14-15H2,1H3,(H,28,30)(H2,27,29,31,34)
InChIKeyXSSMUTWQXUXNRM-UHFFFAOYSA-N
XLogP5.45
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.45
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-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
4-butoxy-N'-[2-(2,4-dichlorophenoxy)acetyl]benzohydrazide
CID 4936335
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide (CID 4934626) is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is XSSMUTWQXUXNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-2-3-4-5-14-32-19-11-8-17(9-12-19)23(31)27-24(34)29-28-22(30)7-6-15-33-21-13-10-18(25)16-20(21)26/h8-13,16H,2-7,14-15H2,1H3,(H,28,30)(H2,27,29,31,34).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide?
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 526.49 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).