1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine

C17H22BrNS2 — CID 63539407

IUPAC1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1ccc(C(C)C)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H22BrNS2/c1-4-14(19)17(15-9-10-16(18)21-15)20-13-7-5-12(6-8-13)11(2)3/h5-11,14,17H,4,19H2,1-3H3
InChIKeyQVKIFJTVZXXDLP-UHFFFAOYSA-N
MW384.41 g/mol
LogP6.20
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine

1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine (PubChem CID 63539407) has the molecular formula C17H22BrNS2 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine
PubChem CID63539407
Molecular FormulaC17H22BrNS2
Molecular Weight384.41 g/mol
Exact Mass383.04
IUPAC Name1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1ccc(C(C)C)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H22BrNS2/c1-4-14(19)17(15-9-10-16(18)21-15)20-13-7-5-12(6-8-13)11(2)3/h5-11,14,17H,4,19H2,1-3H3
InChIKeyQVKIFJTVZXXDLP-UHFFFAOYSA-N
XLogP6.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 63538261
1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine
CID 114000660
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535
1-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1H-inden-5-ylsulfanyl)butan-2-amine
CID 63537073
N-[1-(5-bromothiophen-2-yl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 63431288
1-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-2-amine
CID 115478400
1-(5-bromothiophen-2-yl)-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-amine
CID 66276064
1-(2-bromophenyl)-1-(4-propan-2-ylphenyl)sulfanylpropan-2-amine
CID 63538069
(1S)-1-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 95422491
1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
CID 63461575
3-[2-amino-1-(5-bromothiophen-2-yl)propyl]sulfanylpropan-1-ol
CID 66115909
1-(2,5-dichlorophenyl)sulfanyl-1-(5-methylthiophen-2-yl)butan-2-amine
CID 63536892

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine (CID 63539407) is 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine is CCC(N)C(Sc1ccc(C(C)C)cc1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine?
The InChIKey is QVKIFJTVZXXDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS2/c1-4-14(19)17(15-9-10-16(18)21-15)20-13-7-5-12(6-8-13)11(2)3/h5-11,14,17H,4,19H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine?
1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine has a molecular weight of 384.41 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(4-propan-2-ylphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 63539407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).