N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide

C13H15BrN2OS — CID 114002601

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
SMILESCC(C(=O)Nc1cc(Br)ccc1C(N)=S)C1CC1
InChIInChI=1S/C13H15BrN2OS/c1-7(8-2-3-8)13(17)16-11-6-9(14)4-5-10(11)12(15)18/h4-8H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyQCJMZTXUEHLLCK-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.07
Rot. Bonds4

About N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide

N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide (PubChem CID 114002601) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
PubChem CID114002601
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
SMILESCC(C(=O)Nc1cc(Br)ccc1C(N)=S)C1CC1
InChIInChI=1S/C13H15BrN2OS/c1-7(8-2-3-8)13(17)16-11-6-9(14)4-5-10(11)12(15)18/h4-8H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyQCJMZTXUEHLLCK-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-cyclopropylpropanamide
CID 83155299
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide (CID 114002601) is N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide is CC(C(=O)Nc1cc(Br)ccc1C(N)=S)C1CC1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide?
The InChIKey is QCJMZTXUEHLLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-7(8-2-3-8)13(17)16-11-6-9(14)4-5-10(11)12(15)18/h4-8H,2-3H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide?
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide has a molecular weight of 327.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide is sourced from PubChem (CID 114002601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).