1-(5-bromothiophen-2-yl)butane-1,3-diamine

Name: 1-(5-bromothiophen-2-yl)butane-1,3-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₃BrN₂S — CID 116933230

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-(5-bromothiophen-2-yl)butane-1,3-diamine

SMILESCC(N)CC(N)c1ccc(Br)s1

InChIInChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3

InChIKeyKFTPQZRGZJVTBD-UHFFFAOYSA-N

MW249.18 g/mol

LogP2.25

Rot. Bonds3

About 1-(5-bromothiophen-2-yl)butane-1,3-diamine

1-(5-bromothiophen-2-yl)butane-1,3-diamine (PubChem CID 116933230) has the molecular formula C₈H₁₃BrN₂S and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name	1-(5-bromothiophen-2-yl)butane-1,3-diamine
PubChem CID	116933230
Molecular Formula	C₈H₁₃BrN₂S
Molecular Weight	249.18 g/mol
Exact Mass	248.00
IUPAC Name	1-(5-bromothiophen-2-yl)butane-1,3-diamine
SMILES	CC(N)CC(N)c1ccc(Br)s1
InChI	InChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3
InChIKey	KFTPQZRGZJVTBD-UHFFFAOYSA-N
XLogP	2.25
TPSA	52.04 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.18
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?

The IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-diamine (CID 116933230) is 1-(5-bromothiophen-2-yl)butane-1,3-diamine.

What is the SMILES notation for 1-(5-bromothiophen-2-yl)butane-1,3-diamine?

The canonical SMILES for 1-(5-bromothiophen-2-yl)butane-1,3-diamine is CC(N)CC(N)c1ccc(Br)s1.

What is the InChIKey of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?

The InChIKey is KFTPQZRGZJVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3.

What are the key properties of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?

1-(5-bromothiophen-2-yl)butane-1,3-diamine has a molecular weight of 249.18 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromothiophen-2-yl)butane-1,3-diamine is sourced from PubChem (CID 116933230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 116933230 — identifiers, structure, computed properties (public domain)

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