N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide

C11H13BrN2OS — CID 82703957

IUPACN-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-6(2)11(15)14-9-4-3-7(12)5-8(9)10(13)16/h3-6H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJBGJYLQQCRUWPX-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.68
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide

N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide (PubChem CID 82703957) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
PubChem CID82703957
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-6(2)11(15)14-9-4-3-7(12)5-8(9)10(13)16/h3-6H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJBGJYLQQCRUWPX-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.68
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

1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
CID 82693917
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
CID 82695357
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide (CID 82703957) is N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide is CC(C)C(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide?
The InChIKey is JBGJYLQQCRUWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-6(2)11(15)14-9-4-3-7(12)5-8(9)10(13)16/h3-6H,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide?
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide has a molecular weight of 301.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide is sourced from PubChem (CID 82703957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).