3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide

C28H30BrN3O3S — CID 17252572

IUPAC3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O3S/c1-3-4-5-6-16-35-25-15-10-21(18-24(25)29)27(34)32-28(36)31-23-13-11-22(12-14-23)30-26(33)20-9-7-8-19(2)17-20/h7-15,17-18H,3-6,16H2,1-2H3,(H,30,33)(H2,31,32,34,36)
InChIKeyRTQQSRDYILJDPM-UHFFFAOYSA-N
MW568.54 g/mol
LogP7.10
Rot. Bonds10

About 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17252572) has the molecular formula C28H30BrN3O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17252572
Molecular FormulaC28H30BrN3O3S
Molecular Weight568.54 g/mol
Exact Mass567.12
IUPAC Name3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O3S/c1-3-4-5-6-16-35-25-15-10-21(18-24(25)29)27(34)32-28(36)31-23-13-11-22(12-14-23)30-26(33)20-9-7-8-19(2)17-20/h7-15,17-18H,3-6,16H2,1-2H3,(H,30,33)(H2,31,32,34,36)
InChIKeyRTQQSRDYILJDPM-UHFFFAOYSA-N
XLogP7.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide 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

3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (CID 17252572) is 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is RTQQSRDYILJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3S/c1-3-4-5-6-16-35-25-15-10-21(18-24(25)29)27(34)32-28(36)31-23-13-11-22(12-14-23)30-26(33)20-9-7-8-19(2)17-20/h7-15,17-18H,3-6,16H2,1-2H3,(H,30,33)(H2,31,32,34,36).
What are the key properties of 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 568.54 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17252572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).