2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide

C13H18BrN3OS — CID 107277610

IUPAC2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H18BrN3OS/c1-8(2)6-17(7-12(15)18)9-3-4-10(13(16)19)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyWIDKVZVCKPYERM-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.03
Rot. Bonds6

About 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide

2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide (PubChem CID 107277610) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide.

Molecular Properties

Compound Name2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
PubChem CID107277610
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H18BrN3OS/c1-8(2)6-17(7-12(15)18)9-3-4-10(13(16)19)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyWIDKVZVCKPYERM-UHFFFAOYSA-N
XLogP2.03
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.03
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

2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
2-[(5-bromo-3-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 104531665
2-[4-formyl-N-(2-methylpropyl)anilino]acetamide
CID 55003104
2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 114288382
2-[3-amino-5-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 55002568
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenecarboximidamide
CID 107279228
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide?
The IUPAC name of 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide (CID 107277610) is 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide.
What is the SMILES notation for 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide?
The canonical SMILES for 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide is CC(C)CN(CC(N)=O)c1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide?
The InChIKey is WIDKVZVCKPYERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-8(2)6-17(7-12(15)18)9-3-4-10(13(16)19)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,18)(H2,16,19).
What are the key properties of 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide?
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide has a molecular weight of 344.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide is sourced from PubChem (CID 107277610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).