3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C21H25BrN2O2S — CID 17352305

IUPAC3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H25BrN2O2S/c1-5-15-8-6-7-14(4)19(15)23-21(27)24-20(25)16-9-10-18(17(22)11-16)26-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H2,23,24,25,27)
InChIKeyIULFLRCTVWXUAP-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.48
Rot. Bonds6

About 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352305) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17352305
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H25BrN2O2S/c1-5-15-8-6-7-14(4)19(15)23-21(27)24-20(25)16-9-10-18(17(22)11-16)26-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H2,23,24,25,27)
InChIKeyIULFLRCTVWXUAP-UHFFFAOYSA-N
XLogP5.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17353278

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352305) is 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CCc1cccc(C)c1NC(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is IULFLRCTVWXUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-5-15-8-6-7-14(4)19(15)23-21(27)24-20(25)16-9-10-18(17(22)11-16)26-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H2,23,24,25,27).
What are the key properties of 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 449.41 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).