N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide

C20H23BrN2O2S — CID 4585933

IUPACN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C
InChIInChI=1S/C20H23BrN2O2S/c1-12(2)11-25-16-7-5-6-15(10-16)19(24)23-20(26)22-18-9-14(4)13(3)8-17(18)21/h5-10,12H,11H2,1-4H3,(H2,22,23,24,26)
InChIKeyATFSLDCMIZIAGR-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.23
Rot. Bonds5

About N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 4585933) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID4585933
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC NameN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C
InChIInChI=1S/C20H23BrN2O2S/c1-12(2)11-25-16-7-5-6-15(10-16)19(24)23-20(26)22-18-9-14(4)13(3)8-17(18)21/h5-10,12H,11H2,1-4H3,(H2,22,23,24,26)
InChIKeyATFSLDCMIZIAGR-UHFFFAOYSA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(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

methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 3896462
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
CID 17161995
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
N-(4,5-dimethoxy-2-methylphenyl)-3-(2-methylpropoxy)benzamide
CID 7589542

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 4585933) is N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide is Cc1cc(Br)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C.
What is the InChIKey of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is ATFSLDCMIZIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-12(2)11-25-16-7-5-6-15(10-16)19(24)23-20(26)22-18-9-14(4)13(3)8-17(18)21/h5-10,12H,11H2,1-4H3,(H2,22,23,24,26).
What are the key properties of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 435.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4585933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).