3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide

C29H25BrN2O3S — CID 17086254

IUPAC3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C29H25BrN2O3S/c30-26-18-23(14-15-27(26)34-17-16-21-8-3-1-4-9-21)28(33)32-29(36)31-24-12-7-13-25(19-24)35-20-22-10-5-2-6-11-22/h1-15,18-19H,16-17,20H2,(H2,31,32,33,36)
InChIKeyOENDUBJFKVDNHW-UHFFFAOYSA-N
MW561.50 g/mol
LogP6.78
Rot. Bonds9

About 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide

3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086254) has the molecular formula C29H25BrN2O3S and a molecular weight of 561.50 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17086254
Molecular FormulaC29H25BrN2O3S
Molecular Weight561.50 g/mol
Exact Mass560.08
IUPAC Name3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C29H25BrN2O3S/c30-26-18-23(14-15-27(26)34-17-16-21-8-3-1-4-9-21)28(33)32-29(36)31-24-12-7-13-25(19-24)35-20-22-10-5-2-6-11-22/h1-15,18-19H,16-17,20H2,(H2,31,32,33,36)
InChIKeyOENDUBJFKVDNHW-UHFFFAOYSA-N
XLogP6.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
CID 17072702
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17086254) is 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is OENDUBJFKVDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O3S/c30-26-18-23(14-15-27(26)34-17-16-21-8-3-1-4-9-21)28(33)32-29(36)31-24-12-7-13-25(19-24)35-20-22-10-5-2-6-11-22/h1-15,18-19H,16-17,20H2,(H2,31,32,33,36).
What are the key properties of 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide?
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 561.50 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).