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

C25H25BrN2O3S — CID 17073123

IUPAC3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-17(2)31-21-11-9-20(10-12-21)27-25(32)28-24(29)19-8-13-23(22(26)16-19)30-15-14-18-6-4-3-5-7-18/h3-13,16-17H,14-15H2,1-2H3,(H2,27,28,29,32)
InChIKeySLCZRXQXUYKDAY-UHFFFAOYSA-N
MW513.46 g/mol
LogP5.98
Rot. Bonds8

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

3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17073123) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17073123
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Name3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-17(2)31-21-11-9-20(10-12-21)27-25(32)28-24(29)19-8-13-23(22(26)16-19)30-15-14-18-6-4-3-5-7-18/h3-13,16-17H,14-15H2,1-2H3,(H2,27,28,29,32)
InChIKeySLCZRXQXUYKDAY-UHFFFAOYSA-N
XLogP5.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 55.98
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-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
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
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17073123) is 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is CC(C)Oc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is SLCZRXQXUYKDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-17(2)31-21-11-9-20(10-12-21)27-25(32)28-24(29)19-8-13-23(22(26)16-19)30-15-14-18-6-4-3-5-7-18/h3-13,16-17H,14-15H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 513.46 g/mol, XLogP of 5.98, 8 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-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17073123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).