N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine

C15H22BrNS — CID 81355183

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESC[C@H](NC1CSCC(C)(C)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNS/c1-11(12-4-6-13(16)7-5-12)17-14-8-15(2,3)10-18-9-14/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14?/m0/s1
InChIKeyLJCLFAJCGACQLA-ZSOXZCCMSA-N
MW328.32 g/mol
LogP4.63
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine (PubChem CID 81355183) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
PubChem CID81355183
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESC[C@H](NC1CSCC(C)(C)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNS/c1-11(12-4-6-13(16)7-5-12)17-14-8-15(2,3)10-18-9-14/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14?/m0/s1
InChIKeyLJCLFAJCGACQLA-ZSOXZCCMSA-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

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Related Compounds

5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine
CID 79953352
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958144
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[(1R)-1-(4-bromophenyl)ethyl]cyclopropanamine
CID 30110346
N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
CID 81359779
N-[(1S)-1-(4-bromophenyl)ethyl]-4,4-dimethylcycloheptan-1-amine
CID 81354248
N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
CID 79959026
N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
CID 79953641
5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
CID 79958398
N-[1-(4-bromophenyl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64753603

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine (CID 81355183) is N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine is C[C@H](NC1CSCC(C)(C)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine?
The InChIKey is LJCLFAJCGACQLA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-11(12-4-6-13(16)7-5-12)17-14-8-15(2,3)10-18-9-14/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-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-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 81355183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).