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

C25H25N3O4S — CID 17046005

IUPACN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-17(2)32-22-11-7-6-10-21(22)24(30)26-25(33)28-27-23(29)16-31-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyIGVBLMWRXDNPIK-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.86
Rot. Bonds7

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

N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17046005) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17046005
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-17(2)32-22-11-7-6-10-21(22)24(30)26-25(33)28-27-23(29)16-31-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyIGVBLMWRXDNPIK-UHFFFAOYSA-N
XLogP3.86
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046007
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17046005) is N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is IGVBLMWRXDNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17(2)32-22-11-7-6-10-21(22)24(30)26-25(33)28-27-23(29)16-31-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 463.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17046005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).