N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine

C13H18BrNS — CID 81359779

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
SMILESC[C@H](NC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNS/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-16-9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyXGWLZSKIYAZCBG-JTQLQIEISA-N
MW300.26 g/mol
LogP4.00
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine

N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine (PubChem CID 81359779) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
PubChem CID81359779
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
SMILESC[C@H](NC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNS/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-16-9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyXGWLZSKIYAZCBG-JTQLQIEISA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]cyclopropanamine
CID 30110346
N-[1-(4-bromophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43080674
N-[(1R)-1-(4-methoxyphenyl)ethyl]thian-4-amine
CID 81370902
N-[(1S)-1-(4-bromophenyl)ethyl]oxan-4-amine
CID 81354361
N-[1-(4-pyridin-4-ylphenyl)ethyl]thian-4-amine
CID 75428536
N-[1-(4-ethoxyphenyl)ethyl]thian-4-amine
CID 43233377
N-[1-(4-bromophenyl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730386
N-[1-(3,4-dichlorophenyl)ethyl]thian-4-amine
CID 43394908
N-[(1S)-1-(4-bromophenyl)ethyl]-4,4-dimethylcycloheptan-1-amine
CID 81354248
N-[1-(4-bromophenyl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64753603
N-[1-(4-bromothiophen-2-yl)ethyl]thian-4-amine
CID 107167565
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thian-4-amine
CID 43224338

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine (CID 81359779) is N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine is C[C@H](NC1CCSCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine?
The InChIKey is XGWLZSKIYAZCBG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10(11-2-4-12(14)5-3-11)15-13-6-8-16-9-7-13/h2-5,10,13,15H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine has a molecular weight of 300.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine is sourced from PubChem (CID 81359779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).