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

C24H30ClN3O3S — CID 43888109

IUPACN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C24H30ClN3O3S/c1-3-4-5-6-7-12-22(29)28-24(32)27-19-15-13-18(14-16-19)26-23(30)17(2)31-21-11-9-8-10-20(21)25/h8-11,13-17H,3-7,12H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyGVTJCEGQOBTBTA-UHFFFAOYSA-N
MW476.04 g/mol
LogP5.92
Rot. Bonds11

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

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide (PubChem CID 43888109) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
PubChem CID43888109
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C24H30ClN3O3S/c1-3-4-5-6-7-12-22(29)28-24(32)27-19-15-13-18(14-16-19)26-23(30)17(2)31-21-11-9-8-10-20(21)25/h8-11,13-17H,3-7,12H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyGVTJCEGQOBTBTA-UHFFFAOYSA-N
XLogP5.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
CID 43887896
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide (CID 43888109) is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide?
The InChIKey is GVTJCEGQOBTBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-3-4-5-6-7-12-22(29)28-24(32)27-19-15-13-18(14-16-19)26-23(30)17(2)31-21-11-9-8-10-20(21)25/h8-11,13-17H,3-7,12H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide?
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide has a molecular weight of 476.04 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 43888109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).