N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C31H28ClN3O5S — CID 43888101

IUPACN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C31H28ClN3O5S/c1-21(40-28-10-6-5-9-27(28)32)29(36)33-23-13-15-24(16-14-23)34-31(41)35-30(37)22-11-17-26(18-12-22)39-20-19-38-25-7-3-2-4-8-25/h2-18,21H,19-20H2,1H3,(H,33,36)(H2,34,35,37,41)
InChIKeyLIHAASHQUJFHND-UHFFFAOYSA-N
MW590.10 g/mol
LogP6.33
Rot. Bonds11

About N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 43888101) has the molecular formula C31H28ClN3O5S and a molecular weight of 590.10 g/mol. Its IUPAC name is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID43888101
Molecular FormulaC31H28ClN3O5S
Molecular Weight590.10 g/mol
Exact Mass589.14
IUPAC NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C31H28ClN3O5S/c1-21(40-28-10-6-5-9-27(28)32)29(36)33-23-13-15-24(16-14-23)34-31(41)35-30(37)22-11-17-26(18-12-22)39-20-19-38-25-7-3-2-4-8-25/h2-18,21H,19-20H2,1H3,(H,33,36)(H2,34,35,37,41)
InChIKeyLIHAASHQUJFHND-UHFFFAOYSA-N
XLogP6.33
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(3-methylbutoxy)benzamide
CID 43887800
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 43888132
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
(2S)-2-(2-chlorophenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 8757745
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-phenylbenzamide
CID 43887670
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 43888101) is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is CC(Oc1ccccc1Cl)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is LIHAASHQUJFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O5S/c1-21(40-28-10-6-5-9-27(28)32)29(36)33-23-13-15-24(16-14-23)34-31(41)35-30(37)22-11-17-26(18-12-22)39-20-19-38-25-7-3-2-4-8-25/h2-18,21H,19-20H2,1H3,(H,33,36)(H2,34,35,37,41).
What are the key properties of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 590.10 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 43888101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).