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

C24H22ClN3O4S — CID 43888041

IUPACN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-15(32-21-6-4-3-5-20(21)25)22(29)26-17-9-11-18(12-10-17)27-24(33)28-23(30)16-7-13-19(31-2)14-8-16/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeySUDFOGRKSGOCIE-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.88
Rot. Bonds7

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

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 43888041) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID43888041
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC NameN-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-15(32-21-6-4-3-5-20(21)25)22(29)26-17-9-11-18(12-10-17)27-24(33)28-23(30)16-7-13-19(31-2)14-8-16/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,33)
InChIKeySUDFOGRKSGOCIE-UHFFFAOYSA-N
XLogP4.88
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 43888132
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-phenylbenzamide
CID 43887670
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
2-(2-chlorophenoxy)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 42990289
N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(3-methylbutoxy)benzamide
CID 43887800
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
CID 43888109

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide (CID 43888041) is N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1.
What is the InChIKey of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is SUDFOGRKSGOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-15(32-21-6-4-3-5-20(21)25)22(29)26-17-9-11-18(12-10-17)27-24(33)28-23(30)16-7-13-19(31-2)14-8-16/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide?
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 483.98 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 43888041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).