5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide

C19H21BrN2O2S — CID 17051897

IUPAC5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-13(2)24-17-9-8-15(20)12-16(17)18(23)22-19(25)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,23,25)
InChIKeyPMJYVYVWUUBQOC-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.08
Rot. Bonds6

About 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide

5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide (PubChem CID 17051897) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
PubChem CID17051897
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-13(2)24-17-9-8-15(20)12-16(17)18(23)22-19(25)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,23,25)
InChIKeyPMJYVYVWUUBQOC-UHFFFAOYSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17052012
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 17094208
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
N-(2-methoxyethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17045861
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
CID 17162192
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide (CID 17051897) is 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The InChIKey is PMJYVYVWUUBQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13(2)24-17-9-8-15(20)12-16(17)18(23)22-19(25)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide has a molecular weight of 421.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).