5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide

C16H17BrN2O3S — CID 17052012

IUPAC5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCc1ccco1
InChIInChI=1S/C16H17BrN2O3S/c1-10(2)22-14-6-5-11(17)8-13(14)15(20)19-16(23)18-9-12-4-3-7-21-12/h3-8,10H,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyIWEKYQPOWIGTRG-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.63
Rot. Bonds5

About 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide

5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide (PubChem CID 17052012) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
PubChem CID17052012
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCc1ccco1
InChIInChI=1S/C16H17BrN2O3S/c1-10(2)22-14-6-5-11(17)8-13(14)15(20)19-16(23)18-9-12-4-3-7-21-12/h3-8,10H,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyIWEKYQPOWIGTRG-UHFFFAOYSA-N
XLogP3.63
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.63
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

5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051897
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8770692
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
2-(4-bromo-2-chlorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 2970667
5-bromo-N-[3-(furan-2-ylmethylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 17200035
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide (CID 17052012) is 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NCc1ccco1.
What is the InChIKey of 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide?
The InChIKey is IWEKYQPOWIGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-10(2)22-14-6-5-11(17)8-13(14)15(20)19-16(23)18-9-12-4-3-7-21-12/h3-8,10H,9H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide?
5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide has a molecular weight of 397.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17052012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).