2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile

C12H18BrN3S — CID 61347182

IUPAC2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile
SMILESCCN(CC)CCNC(C#N)c1cc(Br)cs1
InChIInChI=1S/C12H18BrN3S/c1-3-16(4-2)6-5-15-11(8-14)12-7-10(13)9-17-12/h7,9,11,15H,3-6H2,1-2H3
InChIKeyYUCCMLXEZPSUJI-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.01
Rot. Bonds7

About 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile

2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile (PubChem CID 61347182) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile
PubChem CID61347182
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile
SMILESCCN(CC)CCNC(C#N)c1cc(Br)cs1
InChIInChI=1S/C12H18BrN3S/c1-3-16(4-2)6-5-15-11(8-14)12-7-10(13)9-17-12/h7,9,11,15H,3-6H2,1-2H3
InChIKeyYUCCMLXEZPSUJI-UHFFFAOYSA-N
XLogP3.01
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile (CID 61347182) is 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile is CCN(CC)CCNC(C#N)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile?
The InChIKey is YUCCMLXEZPSUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-3-16(4-2)6-5-15-11(8-14)12-7-10(13)9-17-12/h7,9,11,15H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile?
2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile has a molecular weight of 316.27 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile is sourced from PubChem (CID 61347182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).