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

C13H17BrN2OS — CID 82704115

IUPACN-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-3-4-8(2)13(17)16-11-6-5-9(14)7-10(11)12(15)18/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyXZEUITLDWGJXCS-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.46
Rot. Bonds5

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

N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide (PubChem CID 82704115) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
PubChem CID82704115
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-3-4-8(2)13(17)16-11-6-5-9(14)7-10(11)12(15)18/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyXZEUITLDWGJXCS-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.46
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-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
3-amino-N-(2,4-dibromophenyl)-2-methylpropanamide
CID 62669244
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide (CID 82704115) is N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide is CCCC(C)C(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide?
The InChIKey is XZEUITLDWGJXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-3-4-8(2)13(17)16-11-6-5-9(14)7-10(11)12(15)18/h5-8H,3-4H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide?
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide has a molecular weight of 329.26 g/mol, XLogP of 3.46, 5 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-methylpentanamide is sourced from PubChem (CID 82704115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).