5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide

C19H21BrN2O2S — CID 17051960

IUPAC5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-12(2)24-17-10-9-15(20)11-16(17)18(23)22-19(25)21-13(3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,21,22,23,25)
InChIKeyOTTCRZZNKCWVOC-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.60
Rot. Bonds5

About 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide

5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide (PubChem CID 17051960) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
PubChem CID17051960
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-12(2)24-17-10-9-15(20)11-16(17)18(23)22-19(25)21-13(3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,21,22,23,25)
InChIKeyOTTCRZZNKCWVOC-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.60
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

N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051897
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17052012

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide (CID 17051960) is 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NC(C)c1ccccc1.
What is the InChIKey of 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The InChIKey is OTTCRZZNKCWVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-12(2)24-17-10-9-15(20)11-16(17)18(23)22-19(25)21-13(3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide?
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide has a molecular weight of 421.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).