3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C21H24BrN3O3S — CID 17234544

IUPAC3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C21H24BrN3O3S/c1-4-23-19(26)14-5-8-16(9-6-14)24-21(29)25-20(27)15-7-10-18(17(22)11-15)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyFAJJWJNRYNJNRW-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.36
Rot. Bonds7

About 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17234544) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17234544
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C21H24BrN3O3S/c1-4-23-19(26)14-5-8-16(9-6-14)24-21(29)25-20(27)15-7-10-18(17(22)11-15)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyFAJJWJNRYNJNRW-UHFFFAOYSA-N
XLogP4.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-N-(3-hydroxypropylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17352338

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17234544) is 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is FAJJWJNRYNJNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-4-23-19(26)14-5-8-16(9-6-14)24-21(29)25-20(27)15-7-10-18(17(22)11-15)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 478.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17234544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).