N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H19N3O3S — CID 3277332

IUPACN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(24-25-22(29)23-21(27)18-9-5-2-6-10-18)15-28-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,24,26)(H2,23,25,27,29)
InChIKeyYCMSHNPPLBFDAN-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.07
Rot. Bonds5

About N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3277332) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3277332
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(24-25-22(29)23-21(27)18-9-5-2-6-10-18)15-28-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,24,26)(H2,23,25,27,29)
InChIKeyYCMSHNPPLBFDAN-UHFFFAOYSA-N
XLogP3.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4636609
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3277332) is N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is YCMSHNPPLBFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-20(24-25-22(29)23-21(27)18-9-5-2-6-10-18)15-28-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).