N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine

C14H20BrNS — CID 81353696

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
SMILESCC1SCCCC1N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-10(12-5-7-13(15)8-6-12)16-14-4-3-9-17-11(14)2/h5-8,10-11,14,16H,3-4,9H2,1-2H3/t10-,11?,14?/m1/s1
InChIKeyIDRPIDBJUQJRQV-CDWSIMAYSA-N
MW314.29 g/mol
LogP4.38
Rot. Bonds3

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine

N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine (PubChem CID 81353696) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
PubChem CID81353696
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
SMILESCC1SCCCC1N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-10(12-5-7-13(15)8-6-12)16-14-4-3-9-17-11(14)2/h5-8,10-11,14,16H,3-4,9H2,1-2H3/t10-,11?,14?/m1/s1
InChIKeyIDRPIDBJUQJRQV-CDWSIMAYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
CID 79957461
N-[1-(4-bromophenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43080246
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
CID 79957805
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
CID 81364140
2-methyl-N-[(1S)-1-thiophen-2-ylethyl]thian-3-amine
CID 81398612
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxycyclohexan-1-amine
CID 81359045
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]cyclohexan-1-amine
CID 81354238
N-[(1R)-1-(4-bromophenyl)ethyl]cyclopropanamine
CID 30110346
N-[(1S)-1-(4-bromophenyl)ethyl]thian-4-amine
CID 81359779
(1S)-1-(4-bromophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81355288

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine (CID 81353696) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine is CC1SCCCC1N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine?
The InChIKey is IDRPIDBJUQJRQV-CDWSIMAYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-10(12-5-7-13(15)8-6-12)16-14-4-3-9-17-11(14)2/h5-8,10-11,14,16H,3-4,9H2,1-2H3/t10-,11?,14?/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine has a molecular weight of 314.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine is sourced from PubChem (CID 81353696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).