5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide

C18H19BrN2O2S — CID 17351997

IUPAC5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-10-23-16-9-6-13(19)11-15(16)17(22)21-18(24)20-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,20,21,22,24)
InChIKeyPCQIWJSQSIMPCB-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.67
Rot. Bonds5

About 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide

5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide (PubChem CID 17351997) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
PubChem CID17351997
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-10-23-16-9-6-13(19)11-15(16)17(22)21-18(24)20-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,20,21,22,24)
InChIKeyPCQIWJSQSIMPCB-UHFFFAOYSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide 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-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17351966
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide (CID 17351997) is 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide?
The InChIKey is PCQIWJSQSIMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-3-10-23-16-9-6-13(19)11-15(16)17(22)21-18(24)20-14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide has a molecular weight of 407.33 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17351997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).