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

C27H29BrN2O3S — CID 17097451

IUPAC3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C27H29BrN2O3S/c1-19(2)13-15-32-23-10-6-9-22(18-23)29-27(34)30-26(31)21-11-12-25(24(28)17-21)33-16-14-20-7-4-3-5-8-20/h3-12,17-19H,13-16H2,1-2H3,(H2,29,30,31,34)
InChIKeyGYUXEXDKEPVQBI-UHFFFAOYSA-N
MW541.51 g/mol
LogP6.62
Rot. Bonds10

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

3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17097451) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17097451
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C27H29BrN2O3S/c1-19(2)13-15-32-23-10-6-9-22(18-23)29-27(34)30-26(31)21-11-12-25(24(28)17-21)33-16-14-20-7-4-3-5-8-20/h3-12,17-19H,13-16H2,1-2H3,(H2,29,30,31,34)
InChIKeyGYUXEXDKEPVQBI-UHFFFAOYSA-N
XLogP6.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 56.62
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-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 43887161
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17097451) is 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CC(C)CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is GYUXEXDKEPVQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-19(2)13-15-32-23-10-6-9-22(18-23)29-27(34)30-26(31)21-11-12-25(24(28)17-21)33-16-14-20-7-4-3-5-8-20/h3-12,17-19H,13-16H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 541.51 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17097451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).