5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide

C16H17BrN2S — CID 114891869

IUPAC5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccccc1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-19(10-9-12-5-3-2-4-6-12)15-8-7-13(17)11-14(15)16(18)20/h2-8,11H,9-10H2,1H3,(H2,18,20)
InChIKeyKJYAELLDNRUTHS-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.76
Rot. Bonds5

About 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide

5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide (PubChem CID 114891869) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
PubChem CID114891869
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccccc1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-19(10-9-12-5-3-2-4-6-12)15-8-7-13(17)11-14(15)16(18)20/h2-8,11H,9-10H2,1H3,(H2,18,20)
InChIKeyKJYAELLDNRUTHS-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 114904090
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
2-(2-aminoethyl)-5-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 65486388
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
CID 114890015
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
CID 114891944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide (CID 114891869) is 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide is CN(CCc1ccccc1)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The InChIKey is KJYAELLDNRUTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-19(10-9-12-5-3-2-4-6-12)15-8-7-13(17)11-14(15)16(18)20/h2-8,11H,9-10H2,1H3,(H2,18,20).
What are the key properties of 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).