3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C28H30BrN3O3S — CID 17235289

IUPAC3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O3S/c1-17(2)35-24-15-8-19(16-23(24)29)26(34)32-27(36)31-22-13-11-21(12-14-22)30-25(33)18-6-9-20(10-7-18)28(3,4)5/h6-17H,1-5H3,(H,30,33)(H2,31,32,34,36)
InChIKeyPTKPMIVHTRKUJI-UHFFFAOYSA-N
MW568.54 g/mol
LogP6.91
Rot. Bonds6

About 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17235289) has the molecular formula C28H30BrN3O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17235289
Molecular FormulaC28H30BrN3O3S
Molecular Weight568.54 g/mol
Exact Mass567.12
IUPAC Name3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O3S/c1-17(2)35-24-15-8-19(16-23(24)29)26(34)32-27(36)31-22-13-11-21(12-14-22)30-25(33)18-6-9-20(10-7-18)28(3,4)5/h6-17H,1-5H3,(H,30,33)(H2,31,32,34,36)
InChIKeyPTKPMIVHTRKUJI-UHFFFAOYSA-N
XLogP6.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 56.91
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

3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-N-(4-fluorophenyl)-4-propan-2-yloxybenzamide
CID 17355174
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17355526
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17235289) is 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is PTKPMIVHTRKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3S/c1-17(2)35-24-15-8-19(16-23(24)29)26(34)32-27(36)31-22-13-11-21(12-14-22)30-25(33)18-6-9-20(10-7-18)28(3,4)5/h6-17H,1-5H3,(H,30,33)(H2,31,32,34,36).
What are the key properties of 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 568.54 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17235289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).