2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine

C11H13BrN2S2 — CID 116884597

IUPAC2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
SMILESCc1nc(-c2cc(Br)cs2)sc1C(C)CN
InChIInChI=1S/C11H13BrN2S2/c1-6(4-13)10-7(2)14-11(16-10)9-3-8(12)5-15-9/h3,5-6H,4,13H2,1-2H3
InChIKeyMMEBRHXWPGXMKI-UHFFFAOYSA-N
MW317.28 g/mol
LogP4.00
Rot. Bonds3

About 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine

2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine (PubChem CID 116884597) has the molecular formula C11H13BrN2S2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
PubChem CID116884597
Molecular FormulaC11H13BrN2S2
Molecular Weight317.28 g/mol
Exact Mass315.97
IUPAC Name2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
SMILESCc1nc(-c2cc(Br)cs2)sc1C(C)CN
InChIInChI=1S/C11H13BrN2S2/c1-6(4-13)10-7(2)14-11(16-10)9-3-8(12)5-15-9/h3,5-6H,4,13H2,1-2H3
InChIKeyMMEBRHXWPGXMKI-UHFFFAOYSA-N
XLogP4.00
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine (CID 116884597) is 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine is Cc1nc(-c2cc(Br)cs2)sc1C(C)CN.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine?
The InChIKey is MMEBRHXWPGXMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S2/c1-6(4-13)10-7(2)14-11(16-10)9-3-8(12)5-15-9/h3,5-6H,4,13H2,1-2H3.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine?
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine has a molecular weight of 317.28 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine is sourced from PubChem (CID 116884597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).