3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine

C13H19BrN2S — CID 82762289

IUPAC3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine
SMILESCc1ccc(Br)c(NC2(CN)CCCSC2)c1
InChIInChI=1S/C13H19BrN2S/c1-10-3-4-11(14)12(7-10)16-13(8-15)5-2-6-17-9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyNNNNXBXSNUNEOA-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.39
Rot. Bonds3

About 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine

3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine (PubChem CID 82762289) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine
PubChem CID82762289
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine
SMILESCc1ccc(Br)c(NC2(CN)CCCSC2)c1
InChIInChI=1S/C13H19BrN2S/c1-10-3-4-11(14)12(7-10)16-13(8-15)5-2-6-17-9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyNNNNXBXSNUNEOA-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine 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-N-ethyl-5-methylaniline
CID 71055565
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine
CID 79957823
N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline
CID 82745677
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline
CID 82745786
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine
CID 104776279
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 104776354
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 104776431
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
CID 104776489
5-bromo-N-(2-thiomorpholin-4-ylethyl)-2-(trifluoromethyl)aniline
CID 106325892
2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 106325903
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine
CID 108126403
2-bromo-N-(3-methylsulfanylpropyl)-5-(trifluoromethyl)aniline
CID 108126463

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine (CID 82762289) is 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine is Cc1ccc(Br)c(NC2(CN)CCCSC2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine?
The InChIKey is NNNNXBXSNUNEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-10-3-4-11(14)12(7-10)16-13(8-15)5-2-6-17-9-13/h3-4,7,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine?
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine has a molecular weight of 315.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine is sourced from PubChem (CID 82762289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).