N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide

C12H15BrN2O2S — CID 107798759

IUPACN-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,17-3)11(16)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyWISCIQFNFVKBMH-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds4

About N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide

N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide (PubChem CID 107798759) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
PubChem CID107798759
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,17-3)11(16)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyWISCIQFNFVKBMH-UHFFFAOYSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.45
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

N-(5-bromo-2-propanoylphenyl)-2-methoxy-2-methylpropanamide
CID 58574560
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(4-bromo-2-cyanophenyl)-2-methoxy-2-methylpropanamide
CID 103020238
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
CID 107798815

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide (CID 107798759) is N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide?
The InChIKey is WISCIQFNFVKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-12(2,17-3)11(16)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide?
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide has a molecular weight of 331.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 107798759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).