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

C14H20BrNS — CID 79957820

IUPACN-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
SMILESCC(NC1CCCSC1C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-10(12-5-3-6-13(15)9-12)16-14-7-4-8-17-11(14)2/h3,5-6,9-11,14,16H,4,7-8H2,1-2H3
InChIKeyNTUHDEGIBJKZKR-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.38
Rot. Bonds3

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

N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine (PubChem CID 79957820) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
PubChem CID79957820
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
SMILESCC(NC1CCCSC1C)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-10(12-5-3-6-13(15)9-12)16-14-7-4-8-17-11(14)2/h3,5-6,9-11,14,16H,4,7-8H2,1-2H3
InChIKeyNTUHDEGIBJKZKR-UHFFFAOYSA-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-(3-methylphenyl)ethyl]thian-3-amine
CID 81364140
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
CID 81353696
2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
CID 79957805
N-[1-(3-bromophenyl)ethyl]-2-tert-butylcyclohexan-1-amine
CID 43673221
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81382206
N-[(1S)-1-(3-bromophenyl)ethyl]-2-methylsulfonylcyclopentan-1-amine
CID 81381610
2-methyl-N-[(1S)-1-thiophen-2-ylethyl]thian-3-amine
CID 81398612
N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
CID 79957461
N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43426724
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine (CID 79957820) is N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine is CC(NC1CCCSC1C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine?
The InChIKey is NTUHDEGIBJKZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-10(12-5-3-6-13(15)9-12)16-14-7-4-8-17-11(14)2/h3,5-6,9-11,14,16H,4,7-8H2,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine?
N-[1-(3-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-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine is sourced from PubChem (CID 79957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).