2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide

C12H16BrN3OS — CID 114903004

IUPAC2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H16BrN3OS/c1-7(2)16(6-11(14)17)10-5-8(13)3-4-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyAHAPPXRCBWZPAH-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.78
Rot. Bonds5

About 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide

2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide (PubChem CID 114903004) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide.

Molecular Properties

Compound Name2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
PubChem CID114903004
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H16BrN3OS/c1-7(2)16(6-11(14)17)10-5-8(13)3-4-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyAHAPPXRCBWZPAH-UHFFFAOYSA-N
XLogP1.78
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 114903023
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
4-bromo-2-[piperidin-2-ylmethyl(propan-2-yl)amino]benzamide
CID 106641422
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide?
The IUPAC name of 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide (CID 114903004) is 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide.
What is the SMILES notation for 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide?
The canonical SMILES for 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide is CC(C)N(CC(N)=O)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide?
The InChIKey is AHAPPXRCBWZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-7(2)16(6-11(14)17)10-5-8(13)3-4-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide?
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide has a molecular weight of 330.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide is sourced from PubChem (CID 114903004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).