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

C26H27BrN2O3S — CID 43911281

IUPAC3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCC(C)Oc1ccc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-18(2)32-22-11-8-20(9-12-22)17-28-26(33)29-25(30)21-10-13-24(23(27)16-21)31-15-14-19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H2,28,29,30,33)
InChIKeyOCDHQIILTLDURB-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.66
Rot. Bonds9

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

3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 43911281) has the molecular formula C26H27BrN2O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
PubChem CID43911281
Molecular FormulaC26H27BrN2O3S
Molecular Weight527.48 g/mol
Exact Mass526.09
IUPAC Name3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCC(C)Oc1ccc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-18(2)32-22-11-8-20(9-12-22)17-28-26(33)29-25(30)21-10-13-24(23(27)16-21)31-15-14-19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H2,28,29,30,33)
InChIKeyOCDHQIILTLDURB-UHFFFAOYSA-N
XLogP5.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.66
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)carbamothioyl]benzamide
CID 17073123
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (CID 43911281) is 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is CC(C)Oc1ccc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is OCDHQIILTLDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3S/c1-18(2)32-22-11-8-20(9-12-22)17-28-26(33)29-25(30)21-10-13-24(23(27)16-21)31-15-14-19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H2,28,29,30,33).
What are the key properties of 3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 527.48 g/mol, XLogP of 5.66, 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-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 43911281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).