N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

C21H24N4O5S — CID 4506431

IUPACN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2OC)cc1
InChIInChI=1S/C21H24N4O5S/c1-3-6-18(26)22-15-11-9-14(10-12-15)20(28)24-25-21(31)23-19(27)13-30-17-8-5-4-7-16(17)29-2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyFXOQGEIIXYBMEY-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.15
Rot. Bonds8

About N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (PubChem CID 4506431) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
PubChem CID4506431
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2OC)cc1
InChIInChI=1S/C21H24N4O5S/c1-3-6-18(26)22-15-11-9-14(10-12-15)20(28)24-25-21(31)23-19(27)13-30-17-8-5-4-7-16(17)29-2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyFXOQGEIIXYBMEY-UHFFFAOYSA-N
XLogP2.15
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[4-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]phenyl]pentanamide
CID 4926318
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-(2-benzamidoethyl)-4-[[2-(2-methoxyphenoxy)acetyl]amino]benzamide
CID 121063227

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (CID 4506431) is N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2OC)cc1.
What is the InChIKey of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The InChIKey is FXOQGEIIXYBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-3-6-18(26)22-15-11-9-14(10-12-15)20(28)24-25-21(31)23-19(27)13-30-17-8-5-4-7-16(17)29-2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,31).
What are the key properties of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide has a molecular weight of 444.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 4506431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).