5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C22H26BrN3O4S — CID 26160840

IUPAC5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c1
InChIInChI=1S/C22H26BrN3O4S/c1-14(2)30-19-9-8-16(23)13-18(19)21(28)26-22(31)25-17-7-4-6-15(12-17)20(27)24-10-5-11-29-3/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeySYZPKHLHOKYFHL-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.13
Rot. Bonds9

About 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 26160840) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID26160840
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c1
InChIInChI=1S/C22H26BrN3O4S/c1-14(2)30-19-9-8-16(23)13-18(19)21(28)26-22(31)25-17-7-4-6-15(12-17)20(27)24-10-5-11-29-3/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeySYZPKHLHOKYFHL-UHFFFAOYSA-N
XLogP4.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide 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

5-bromo-N-[3-(2-methoxyethylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 17219067
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
5-bromo-N-[3-(3-methoxypropylcarbamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 26160308
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 26160840) is 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is COCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)c1.
What is the InChIKey of 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is SYZPKHLHOKYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-14(2)30-19-9-8-16(23)13-18(19)21(28)26-22(31)25-17-7-4-6-15(12-17)20(27)24-10-5-11-29-3/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 26160840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).