N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine

C12H16BrNS — CID 107131239

IUPACN-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESBrc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C12H16BrNS/c13-12-3-1-10(2-4-12)7-14-8-11-5-6-15-9-11/h1-4,11,14H,5-9H2
InChIKeyNVKPYXURNIIPPU-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.29
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107131239) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107131239
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESBrc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C12H16BrNS/c13-12-3-1-10(2-4-12)7-14-8-11-5-6-15-9-11/h1-4,11,14H,5-9H2
InChIKeyNVKPYXURNIIPPU-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine 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-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
N-[(4-bromophenyl)methyl]-1-cyclopentylmethanamine
CID 43317301
N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295418
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide
CID 107165940
N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295288

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107131239) is N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine is Brc1ccc(CNCC2CCSC2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is NVKPYXURNIIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-12-3-1-10(2-4-12)7-14-8-11-5-6-15-9-11/h1-4,11,14H,5-9H2.
What are the key properties of N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 286.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107131239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).