3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C27H27BrN2O4S — CID 17073119

IUPAC3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H27BrN2O4S/c28-24-17-20(8-13-25(24)33-16-14-19-5-2-1-3-6-19)26(31)30-27(35)29-21-9-11-22(12-10-21)34-18-23-7-4-15-32-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H2,29,30,31,35)
InChIKeyNYWYUJRFLMUWHJ-UHFFFAOYSA-N
MW555.49 g/mol
LogP5.76
Rot. Bonds9

About 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073119) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073119
Molecular FormulaC27H27BrN2O4S
Molecular Weight555.49 g/mol
Exact Mass554.09
IUPAC Name3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H27BrN2O4S/c28-24-17-20(8-13-25(24)33-16-14-19-5-2-1-3-6-19)26(31)30-27(35)29-21-9-11-22(12-10-21)34-18-23-7-4-15-32-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H2,29,30,31,35)
InChIKeyNYWYUJRFLMUWHJ-UHFFFAOYSA-N
XLogP5.76
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073119) is 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is NYWYUJRFLMUWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c28-24-17-20(8-13-25(24)33-16-14-19-5-2-1-3-6-19)26(31)30-27(35)29-21-9-11-22(12-10-21)34-18-23-7-4-15-32-23/h1-3,5-6,8-13,17,23H,4,7,14-16,18H2,(H2,29,30,31,35).
What are the key properties of 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 555.49 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).