3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

C31H29N3O4S — CID 43878045

IUPAC3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C31H29N3O4S/c1-22(23-10-4-2-5-11-23)32-29(35)24-12-8-14-26(20-24)33-31(39)34-30(36)25-13-9-17-28(21-25)38-19-18-37-27-15-6-3-7-16-27/h2-17,20-22H,18-19H2,1H3,(H,32,35)(H2,33,34,36,39)
InChIKeyHFOASHXGXPALID-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.76
Rot. Bonds10

About 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 43878045) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID43878045
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C31H29N3O4S/c1-22(23-10-4-2-5-11-23)32-29(35)24-12-8-14-26(20-24)33-31(39)34-30(36)25-13-9-17-28(21-25)38-19-18-37-27-15-6-3-7-16-27/h2-17,20-22H,18-19H2,1H3,(H,32,35)(H2,33,34,36,39)
InChIKeyHFOASHXGXPALID-UHFFFAOYSA-N
XLogP5.76
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 43878045) is 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1)c1ccccc1.
What is the InChIKey of 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is HFOASHXGXPALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-22(23-10-4-2-5-11-23)32-29(35)24-12-8-14-26(20-24)33-31(39)34-30(36)25-13-9-17-28(21-25)38-19-18-37-27-15-6-3-7-16-27/h2-17,20-22H,18-19H2,1H3,(H,32,35)(H2,33,34,36,39).
What are the key properties of 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 539.66 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43878045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).