N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine

C13H18BrNOS — CID 81381561

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-17(16)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-,13?,17?/m1/s1
InChIKeyIJCJBOIEDIHMHO-OPFFKBQKSA-N
MW316.26 g/mol
LogP3.01
Rot. Bonds3

About N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine

N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine (PubChem CID 81381561) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
PubChem CID81381561
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
SMILESC[C@@H](NC1CCS(=O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-17(16)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-,13?,17?/m1/s1
InChIKeyIJCJBOIEDIHMHO-OPFFKBQKSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-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

Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
CID 81382055
N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylcyclopentan-1-amine
CID 81381354
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81349741
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142
N-[1-(3-bromophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43426726
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine (CID 81381561) is N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine is C[C@@H](NC1CCS(=O)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine?
The InChIKey is IJCJBOIEDIHMHO-OPFFKBQKSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-10(11-3-2-4-12(14)9-11)15-13-5-7-17(16)8-6-13/h2-4,9-10,13,15H,5-8H2,1H3/t10-,13?,17?/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine?
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine has a molecular weight of 316.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 81381561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).