3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

C21H25BrN2O2S — CID 17094082

IUPAC3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C21H25BrN2O2S/c1-13(2)12-26-19-10-9-15(11-17(19)22)20(25)24-21(27)23-18-8-6-5-7-16(18)14(3)4/h5-11,13-14H,12H2,1-4H3,(H2,23,24,25,27)
InChIKeyPDHGEEGQPHTEPB-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.73
Rot. Bonds6

About 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 17094082) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID17094082
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C21H25BrN2O2S/c1-13(2)12-26-19-10-9-15(11-17(19)22)20(25)24-21(27)23-18-8-6-5-7-16(18)14(3)4/h5-11,13-14H,12H2,1-4H3,(H2,23,24,25,27)
InChIKeyPDHGEEGQPHTEPB-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
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

3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
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-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352310
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-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352305
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (CID 17094082) is 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is PDHGEEGQPHTEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-13(2)12-26-19-10-9-15(11-17(19)22)20(25)24-21(27)23-18-8-6-5-7-16(18)14(3)4/h5-11,13-14H,12H2,1-4H3,(H2,23,24,25,27).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 449.41 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).