N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine

C12H16BrNS — CID 103845115

IUPACN-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)c(Br)c1
InChIInChI=1S/C12H16BrNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyPPHFIWGVVOVWGE-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.35
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine

N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine (PubChem CID 103845115) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
PubChem CID103845115
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(CNC2CCSC2)c(Br)c1
InChIInChI=1S/C12H16BrNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyPPHFIWGVVOVWGE-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-bromo-4-methylphenyl)methyl]thiolan-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

N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
CID 103707744
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2-bromo-4-methylphenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 115556593
N-(2-bromo-5-methylphenyl)thiolan-3-amine
CID 75525411
N-[(2-bromo-4-methylphenyl)methyl]-2-methylcyclopropan-1-amine
CID 115556760
N-(2-bromo-4-methylphenyl)thian-4-amine
CID 43511235
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(2-bromo-4-methylphenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83010449
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine (CID 103845115) is N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine is Cc1ccc(CNC2CCSC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine?
The InChIKey is PPHFIWGVVOVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-2-3-10(12(13)6-9)7-14-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-8H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine?
N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine has a molecular weight of 286.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103845115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).