3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide

C20H22BrClN2O2S — CID 17339735

IUPAC3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrClN2O2S/c1-12(2)8-9-26-18-7-5-14(10-16(18)21)19(25)24-20(27)23-17-11-15(22)6-4-13(17)3/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,27)
InChIKeyQWNBPLIQIWDVFA-UHFFFAOYSA-N
MW469.83 g/mol
LogP5.96
Rot. Bonds6

About 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide

3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17339735) has the molecular formula C20H22BrClN2O2S and a molecular weight of 469.83 g/mol. Its IUPAC name is 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17339735
Molecular FormulaC20H22BrClN2O2S
Molecular Weight469.83 g/mol
Exact Mass468.03
IUPAC Name3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrClN2O2S/c1-12(2)8-9-26-18-7-5-14(10-16(18)21)19(25)24-20(27)23-17-11-15(22)6-4-13(17)3/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,27)
InChIKeyQWNBPLIQIWDVFA-UHFFFAOYSA-N
XLogP5.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.83
LogP ≤ 55.96
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

3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide
CID 54777517
3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137495
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17339735) is 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide is Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is QWNBPLIQIWDVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O2S/c1-12(2)8-9-26-18-7-5-14(10-16(18)21)19(25)24-20(27)23-17-11-15(22)6-4-13(17)3/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 469.83 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).