N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine

C15H22BrNS — CID 79951727

IUPACN-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCC(NC1CSCCC1(C)C)c1ccccc1Br
InChIInChI=1S/C15H22BrNS/c1-11(12-6-4-5-7-13(12)16)17-14-10-18-9-8-15(14,2)3/h4-7,11,14,17H,8-10H2,1-3H3
InChIKeyWBFGZZXHVSNAAU-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.63
Rot. Bonds3

About N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine

N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine (PubChem CID 79951727) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
PubChem CID79951727
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCC(NC1CSCCC1(C)C)c1ccccc1Br
InChIInChI=1S/C15H22BrNS/c1-11(12-6-4-5-7-13(12)16)17-14-10-18-9-8-15(14,2)3/h4-7,11,14,17H,8-10H2,1-3H3
InChIKeyWBFGZZXHVSNAAU-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-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-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-dimethylcyclopentan-1-amine
CID 81379211
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 81383331
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
CID 79947872
4,4-dimethyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thian-3-amine
CID 79954836
N-[(1R)-1-(2-bromophenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562170
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
CID 79954483
(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132284
4,4-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)thian-3-amine
CID 79948426
N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 81383561
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658906

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine (CID 79951727) is N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine is CC(NC1CSCCC1(C)C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is WBFGZZXHVSNAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-11(12-6-4-5-7-13(12)16)17-14-10-18-9-8-15(14,2)3/h4-7,11,14,17H,8-10H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine?
N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine has a molecular weight of 328.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79951727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).