N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine

C13H18BrNS — CID 80600662

IUPACN-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESBrc1ccccc1CNCC1CCCCS1
InChIInChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-15-10-12-6-3-4-8-16-12/h1-2,5,7,12,15H,3-4,6,8-10H2
InChIKeyZXEVQRLZKVGJBZ-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.82
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine

N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600662) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600662
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC NameN-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESBrc1ccccc1CNCC1CCCCS1
InChIInChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-15-10-12-6-3-4-8-16-12/h1-2,5,7,12,15H,3-4,6,8-10H2
InChIKeyZXEVQRLZKVGJBZ-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-bromophenyl)methyl]-1-(thian-2-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-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 80594996
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 107235936
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600345
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600144
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
N-[(6-bromo-2-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
CID 112582518

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine (CID 80600662) is N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine is Brc1ccccc1CNCC1CCCCS1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is ZXEVQRLZKVGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-15-10-12-6-3-4-8-16-12/h1-2,5,7,12,15H,3-4,6,8-10H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 300.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).