N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine

C12H18BrNOS — CID 115758057

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
SMILESCc1cc(CNC2(C)CCOCC2)sc1Br
InChIInChI=1S/C12H18BrNOS/c1-9-7-10(16-11(9)13)8-14-12(2)3-5-15-6-4-12/h7,14H,3-6,8H2,1-2H3
InChIKeyKOEWPJLMSPAKIB-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.48
Rot. Bonds3

About N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine (PubChem CID 115758057) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
PubChem CID115758057
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
SMILESCc1cc(CNC2(C)CCOCC2)sc1Br
InChIInChI=1S/C12H18BrNOS/c1-9-7-10(16-11(9)13)8-14-12(2)3-5-15-6-4-12/h7,14H,3-6,8H2,1-2H3
InChIKeyKOEWPJLMSPAKIB-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine (CID 115758057) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine is Cc1cc(CNC2(C)CCOCC2)sc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine?
The InChIKey is KOEWPJLMSPAKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9-7-10(16-11(9)13)8-14-12(2)3-5-15-6-4-12/h7,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine has a molecular weight of 304.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine is sourced from PubChem (CID 115758057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).