N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide

C24H23BrN2O2S — CID 17072930

IUPACN-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C24H23BrN2O2S/c1-27(17-19-10-6-3-7-11-19)24(30)26-23(28)20-12-13-22(21(25)16-20)29-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,28,30)
InChIKeyIEQQJIBNBXDEBL-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.22
Rot. Bonds7

About N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide

N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide (PubChem CID 17072930) has the molecular formula C24H23BrN2O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
PubChem CID17072930
Molecular FormulaC24H23BrN2O2S
Molecular Weight483.43 g/mol
Exact Mass482.07
IUPAC NameN-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C24H23BrN2O2S/c1-27(17-19-10-6-3-7-11-19)24(30)26-23(28)20-12-13-22(21(25)16-20)29-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,28,30)
InChIKeyIEQQJIBNBXDEBL-UHFFFAOYSA-N
XLogP5.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073042
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide (CID 17072930) is N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide is CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide?
The InChIKey is IEQQJIBNBXDEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2S/c1-27(17-19-10-6-3-7-11-19)24(30)26-23(28)20-12-13-22(21(25)16-20)29-15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,28,30).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide?
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide has a molecular weight of 483.43 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17072930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).