4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide

C16H17BrN2S — CID 114903107

IUPAC4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-3-19(13-7-4-11(2)5-8-13)15-10-12(17)6-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20)
InChIKeyCXOGHDZHHMDXSQ-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.55
Rot. Bonds4

About 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide

4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide (PubChem CID 114903107) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
PubChem CID114903107
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-3-19(13-7-4-11(2)5-8-13)15-10-12(17)6-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20)
InChIKeyCXOGHDZHHMDXSQ-UHFFFAOYSA-N
XLogP4.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.55
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-ethyl-4-methylanilino)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

1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone
CID 82966813
2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
CID 62303295
2-(N-ethyl-3-hydroxyanilino)-4-methylbenzenecarbothioamide
CID 107735498
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
CID 63536652
5-bromo-N-ethyl-2-(methylaminomethyl)-N-(4-methylphenyl)aniline
CID 63551959
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 114903247
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide (CID 114903107) is 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide is CCN(c1ccc(C)cc1)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide?
The InChIKey is CXOGHDZHHMDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-3-19(13-7-4-11(2)5-8-13)15-10-12(17)6-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20).
What are the key properties of 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide?
4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114903107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).