3-(2-thiomorpholin-4-ylethylamino)benzonitrile

C13H17N3S — CID 106325499

IUPAC3-(2-thiomorpholin-4-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCN2CCSCC2)c1
InChIInChI=1S/C13H17N3S/c14-11-12-2-1-3-13(10-12)15-4-5-16-6-8-17-9-7-16/h1-3,10,15H,4-9H2
InChIKeyKRXJJHWZBVRVAY-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.02
Rot. Bonds4

About 3-(2-thiomorpholin-4-ylethylamino)benzonitrile

3-(2-thiomorpholin-4-ylethylamino)benzonitrile (PubChem CID 106325499) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(2-thiomorpholin-4-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-(2-thiomorpholin-4-ylethylamino)benzonitrile
PubChem CID106325499
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(2-thiomorpholin-4-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCN2CCSCC2)c1
InChIInChI=1S/C13H17N3S/c14-11-12-2-1-3-13(10-12)15-4-5-16-6-8-17-9-7-16/h1-3,10,15H,4-9H2
InChIKeyKRXJJHWZBVRVAY-UHFFFAOYSA-N
XLogP2.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
3-(2-morpholin-4-ylethylamino)benzonitrile
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3-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile
CID 28581002
3-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
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2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544
3-(4-aminobutylamino)benzonitrile
CID 94253346
3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
CID 107166306
4-N-(2-thiomorpholin-4-ylethyl)benzene-1,4-diamine
CID 106324704
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-(2-ethylsulfinylethylamino)benzonitrile
CID 102817421
3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 84617985

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The IUPAC name of 3-(2-thiomorpholin-4-ylethylamino)benzonitrile (CID 106325499) is 3-(2-thiomorpholin-4-ylethylamino)benzonitrile.
What is the SMILES notation for 3-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The canonical SMILES for 3-(2-thiomorpholin-4-ylethylamino)benzonitrile is N#Cc1cccc(NCCN2CCSCC2)c1.
What is the InChIKey of 3-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The InChIKey is KRXJJHWZBVRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-11-12-2-1-3-13(10-12)15-4-5-16-6-8-17-9-7-16/h1-3,10,15H,4-9H2.
What are the key properties of 3-(2-thiomorpholin-4-ylethylamino)benzonitrile?
3-(2-thiomorpholin-4-ylethylamino)benzonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiomorpholin-4-ylethylamino)benzonitrile is sourced from PubChem (CID 106325499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).