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

C26H26BrN3O3S — CID 17252567

IUPAC3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-3-4-14-33-23-13-8-19(16-22(23)27)25(32)30-26(34)29-21-11-9-20(10-12-21)28-24(31)18-7-5-6-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyMWVHHJDCKNUCFN-UHFFFAOYSA-N
MW540.48 g/mol
LogP6.32
Rot. Bonds8

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

3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17252567) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17252567
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-3-4-14-33-23-13-8-19(16-22(23)27)25(32)30-26(34)29-21-11-9-20(10-12-21)28-24(31)18-7-5-6-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyMWVHHJDCKNUCFN-UHFFFAOYSA-N
XLogP6.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 56.32
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'}

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Related Compounds

3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (CID 17252567) is 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is MWVHHJDCKNUCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-3-4-14-33-23-13-8-19(16-22(23)27)25(32)30-26(34)29-21-11-9-20(10-12-21)28-24(31)18-7-5-6-17(2)15-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 540.48 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17252567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).