3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H24BrN3O4S — CID 17352310

IUPAC3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-9-16(12-19(21)25)22(29)28-24(33)27-20-8-4-3-7-18(20)23(30)26-13-17-6-5-11-31-17/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H2,27,28,29,33)
InChIKeyUWBCQMAYDSUDKK-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.13
Rot. Bonds8

About 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352310) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17352310
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
InChIInChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-9-16(12-19(21)25)22(29)28-24(33)27-20-8-4-3-7-18(20)23(30)26-13-17-6-5-11-31-17/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H2,27,28,29,33)
InChIKeyUWBCQMAYDSUDKK-UHFFFAOYSA-N
XLogP5.13
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide 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

3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
5-bromo-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 17050831
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352310) is 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is UWBCQMAYDSUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-15(2)14-32-21-10-9-16(12-19(21)25)22(29)28-24(33)27-20-8-4-3-7-18(20)23(30)26-13-17-6-5-11-31-17/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H2,27,28,29,33).
What are the key properties of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 530.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).