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

C28H31BrN2O3S — CID 17094955

IUPAC3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C28H31BrN2O3S/c1-2-3-4-8-17-33-24-13-9-12-23(20-24)30-28(35)31-27(32)22-14-15-26(25(29)19-22)34-18-16-21-10-6-5-7-11-21/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H2,30,31,32,35)
InChIKeyMMYUDCHOOAOEHX-UHFFFAOYSA-N
MW555.54 g/mol
LogP7.16
Rot. Bonds12

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

3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17094955) has the molecular formula C28H31BrN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17094955
Molecular FormulaC28H31BrN2O3S
Molecular Weight555.54 g/mol
Exact Mass554.12
IUPAC Name3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C28H31BrN2O3S/c1-2-3-4-8-17-33-24-13-9-12-23(20-24)30-28(35)31-27(32)22-14-15-26(25(29)19-22)34-18-16-21-10-6-5-7-11-21/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H2,30,31,32,35)
InChIKeyMMYUDCHOOAOEHX-UHFFFAOYSA-N
XLogP7.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17094955) is 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is CCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is MMYUDCHOOAOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3S/c1-2-3-4-8-17-33-24-13-9-12-23(20-24)30-28(35)31-27(32)22-14-15-26(25(29)19-22)34-18-16-21-10-6-5-7-11-21/h5-7,9-15,19-20H,2-4,8,16-18H2,1H3,(H2,30,31,32,35).
What are the key properties of 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 555.54 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17094955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).