2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine

C18H22BrNS — CID 63539247

IUPAC2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine
SMILESCC(C)(C)c1ccc(SC(CN)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNS/c1-18(2,3)14-7-9-16(10-8-14)21-17(12-20)13-5-4-6-15(19)11-13/h4-11,17H,12,20H2,1-3H3
InChIKeyZAYSILISIKMXRU-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.54
Rot. Bonds4

About 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine

2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine (PubChem CID 63539247) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine
PubChem CID63539247
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC Name2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine
SMILESCC(C)(C)c1ccc(SC(CN)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNS/c1-18(2,3)14-7-9-16(10-8-14)21-17(12-20)13-5-4-6-15(19)11-13/h4-11,17H,12,20H2,1-3H3
InChIKeyZAYSILISIKMXRU-UHFFFAOYSA-N
XLogP5.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)sulfanyl-2-(3-chlorophenyl)ethanamine
CID 55019714
2-(3-bromophenyl)sulfanyl-2-(3-methoxyphenyl)ethanamine
CID 62804598
2-(3-bromophenyl)-2-(2-fluorophenyl)sulfanylethanamine
CID 55018489
2-(3-bromophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 62255249
2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 115382936
2-(3-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 55225543
2-(3-methoxyphenyl)-2-phenylsulfanylethanamine
CID 55017885
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
[4-(1-amino-2-methylpropan-2-yl)phenyl]-(3-bromophenyl)methanol
CID 84609927
2-(4-tert-butylphenyl)sulfanyl-2-(5-chlorothiophen-2-yl)ethanamine
CID 63538576
1-(3-bromophenyl)-2-(4-tert-butylphenyl)-N-methylethanamine
CID 63412783
2-(3-bromophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62875603

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine (CID 63539247) is 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine is CC(C)(C)c1ccc(SC(CN)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine?
The InChIKey is ZAYSILISIKMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-18(2,3)14-7-9-16(10-8-14)21-17(12-20)13-5-4-6-15(19)11-13/h4-11,17H,12,20H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine?
2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine has a molecular weight of 364.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine is sourced from PubChem (CID 63539247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).