5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide

C20H22BrFN2O2S — CID 17343706

IUPAC5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C20H22BrFN2O2S/c1-2-3-4-7-12-26-18-11-10-14(21)13-15(18)19(25)24-20(27)23-17-9-6-5-8-16(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,23,24,25,27)
InChIKeyQMHDLVPNDSMRSA-UHFFFAOYSA-N
MW453.38 g/mol
LogP5.67
Rot. Bonds8

About 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343706) has the molecular formula C20H22BrFN2O2S and a molecular weight of 453.38 g/mol. Its IUPAC name is 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID17343706
Molecular FormulaC20H22BrFN2O2S
Molecular Weight453.38 g/mol
Exact Mass452.06
IUPAC Name5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C20H22BrFN2O2S/c1-2-3-4-7-12-26-18-11-10-14(21)13-15(18)19(25)24-20(27)23-17-9-6-5-8-16(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,23,24,25,27)
InChIKeyQMHDLVPNDSMRSA-UHFFFAOYSA-N
XLogP5.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.67
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'}

Analyze 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide (CID 17343706) is 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1F.
What is the InChIKey of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is QMHDLVPNDSMRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2S/c1-2-3-4-7-12-26-18-11-10-14(21)13-15(18)19(25)24-20(27)23-17-9-6-5-8-16(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,23,24,25,27).
What are the key properties of 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 453.38 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).