4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide

C16H17BrN2S — CID 114903105

IUPAC4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-10-6-11(2)8-13(7-10)19(3)15-9-12(17)4-5-14(15)16(18)20/h4-9H,1-3H3,(H2,18,20)
InChIKeyMKJYLUCTMFFRMK-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.47
Rot. Bonds3

About 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide

4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide (PubChem CID 114903105) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
PubChem CID114903105
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-10-6-11(2)8-13(7-10)19(3)15-9-12(17)4-5-14(15)16(18)20/h4-9H,1-3H3,(H2,18,20)
InChIKeyMKJYLUCTMFFRMK-UHFFFAOYSA-N
XLogP4.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide 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

2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
CID 114903107
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
2-(2-aminoethyl)-5-bromo-N-(3,5-dimethylphenyl)-N-methylaniline
CID 63787208
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 114903247
5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 114891662
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide (CID 114903105) is 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide is Cc1cc(C)cc(N(C)c2cc(Br)ccc2C(N)=S)c1.
What is the InChIKey of 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide?
The InChIKey is MKJYLUCTMFFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-10-6-11(2)8-13(7-10)19(3)15-9-12(17)4-5-14(15)16(18)20/h4-9H,1-3H3,(H2,18,20).
What are the key properties of 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide?
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 114903105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).