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

C24H28N4O5S — CID 4506581

IUPACN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H28N4O5S/c1-32-19-9-5-6-10-20(19)33-15-21(29)26-24(34)28-27-23(31)17-11-13-18(14-12-17)25-22(30)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,25,30)(H,27,31)(H2,26,28,29,34)
InChIKeyWFZNLNIUHLAUOI-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.93
Rot. Bonds7

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

N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 4506581) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID4506581
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H28N4O5S/c1-32-19-9-5-6-10-20(19)33-15-21(29)26-24(34)28-27-23(31)17-11-13-18(14-12-17)25-22(30)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,25,30)(H,27,31)(H2,26,28,29,34)
InChIKeyWFZNLNIUHLAUOI-UHFFFAOYSA-N
XLogP2.93
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.93
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]butanamide
CID 4506431
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 42426783
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
N-[4-[[[2-(2-nitrophenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4931286
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 4506581) is N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is COc1ccccc1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is WFZNLNIUHLAUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-32-19-9-5-6-10-20(19)33-15-21(29)26-24(34)28-27-23(31)17-11-13-18(14-12-17)25-22(30)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,25,30)(H,27,31)(H2,26,28,29,34).
What are the key properties of N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.93, 7 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]cyclohexanecarboxamide is sourced from PubChem (CID 4506581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).