3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide

C21H24Br2N2O2S — CID 54784702

IUPAC3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br
InChIInChI=1S/C21H24Br2N2O2S/c1-3-4-5-6-11-27-19-10-8-15(13-17(19)23)20(26)25-21(28)24-18-9-7-14(2)12-16(18)22/h7-10,12-13H,3-6,11H2,1-2H3,(H2,24,25,26,28)
InChIKeyGCVAIDQSJNGFHD-UHFFFAOYSA-N
MW528.31 g/mol
LogP6.61
Rot. Bonds8

About 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 54784702) has the molecular formula C21H24Br2N2O2S and a molecular weight of 528.31 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID54784702
Molecular FormulaC21H24Br2N2O2S
Molecular Weight528.31 g/mol
Exact Mass525.99
IUPAC Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br
InChIInChI=1S/C21H24Br2N2O2S/c1-3-4-5-6-11-27-19-10-8-15(13-17(19)23)20(26)25-21(28)24-18-9-7-14(2)12-16(18)22/h7-10,12-13H,3-6,11H2,1-2H3,(H2,24,25,26,28)
InChIKeyGCVAIDQSJNGFHD-UHFFFAOYSA-N
XLogP6.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide (CID 54784702) is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is GCVAIDQSJNGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O2S/c1-3-4-5-6-11-27-19-10-8-15(13-17(19)23)20(26)25-21(28)24-18-9-7-14(2)12-16(18)22/h7-10,12-13H,3-6,11H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 528.31 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 54784702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).