5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C28H30BrN3O3S — CID 17222173

IUPAC5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1)c1ccccc1
InChIInChI=1S/C28H30BrN3O3S/c1-4-32(23-11-6-5-7-12-23)27(34)20-9-8-10-22(17-20)30-28(36)31-26(33)24-18-21(29)13-14-25(24)35-16-15-19(2)3/h5-14,17-19H,4,15-16H2,1-3H3,(H2,30,31,33,36)
InChIKeyBBCYHRJSQLCJJK-UHFFFAOYSA-N
MW568.54 g/mol
LogP6.67
Rot. Bonds9

About 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17222173) has the molecular formula C28H30BrN3O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17222173
Molecular FormulaC28H30BrN3O3S
Molecular Weight568.54 g/mol
Exact Mass567.12
IUPAC Name5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1)c1ccccc1
InChIInChI=1S/C28H30BrN3O3S/c1-4-32(23-11-6-5-7-12-23)27(34)20-9-8-10-22(17-20)30-28(36)31-26(33)24-18-21(29)13-14-25(24)35-16-15-19(2)3/h5-14,17-19H,4,15-16H2,1-3H3,(H2,30,31,33,36)
InChIKeyBBCYHRJSQLCJJK-UHFFFAOYSA-N
XLogP6.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
5-bromo-N-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 17222040
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
5-bromo-2-ethoxy-N-[3-[ethyl(phenyl)carbamoyl]phenyl]benzamide
CID 17222029
5-bromo-N-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 17222041
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878294
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097441
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17222173) is 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1)c1ccccc1.
What is the InChIKey of 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is BBCYHRJSQLCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3S/c1-4-32(23-11-6-5-7-12-23)27(34)20-9-8-10-22(17-20)30-28(36)31-26(33)24-18-21(29)13-14-25(24)35-16-15-19(2)3/h5-14,17-19H,4,15-16H2,1-3H3,(H2,30,31,33,36).
What are the key properties of 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 568.54 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17222173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).