N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide

C13H17BrN2OS — CID 833919

IUPACN-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCc1cc(NC(=S)NC(=O)CC(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)6-12(17)16-13(18)15-10-4-5-11(14)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyMDTVBIKZWJRUCB-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.62
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide

N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 833919) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID833919
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCc1cc(NC(=S)NC(=O)CC(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)6-12(17)16-13(18)15-10-4-5-11(14)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyMDTVBIKZWJRUCB-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide (CID 833919) is N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide is Cc1cc(NC(=S)NC(=O)CC(C)C)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is MDTVBIKZWJRUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8(2)6-12(17)16-13(18)15-10-4-5-11(14)9(3)7-10/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18).
What are the key properties of N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 329.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 833919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).