3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide

C26H26BrN3O3S — CID 17339613

IUPAC3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)14-15-33-23-13-12-18(16-21(23)27)24(31)30-26(34)29-22-11-7-6-10-20(22)25(32)28-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,28,32)(H2,29,30,31,34)
InChIKeyXTEPPVRBOGAJAY-UHFFFAOYSA-N
MW540.48 g/mol
LogP6.25
Rot. Bonds8

About 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17339613) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17339613
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)14-15-33-23-13-12-18(16-21(23)27)24(31)30-26(34)29-22-11-7-6-10-20(22)25(32)28-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,28,32)(H2,29,30,31,34)
InChIKeyXTEPPVRBOGAJAY-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
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-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
3-bromo-4-(2-methoxyethoxy)-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17356314
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 43887161
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17339613) is 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is XTEPPVRBOGAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-17(2)14-15-33-23-13-12-18(16-21(23)27)24(31)30-26(34)29-22-11-7-6-10-20(22)25(32)28-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 540.48 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).