4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile

C13H25N3S — CID 103699415

IUPAC4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCN1CCSCC1
InChIInChI=1S/C13H25N3S/c1-13(2,4-3-5-14)12-15-6-7-16-8-10-17-11-9-16/h15H,3-4,6-12H2,1-2H3
InChIKeyWXQBVLMUKKECQT-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.95
Rot. Bonds7

About 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile

4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile (PubChem CID 103699415) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
PubChem CID103699415
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCN1CCSCC1
InChIInChI=1S/C13H25N3S/c1-13(2,4-3-5-14)12-15-6-7-16-8-10-17-11-9-16/h15H,3-4,6-12H2,1-2H3
InChIKeyWXQBVLMUKKECQT-UHFFFAOYSA-N
XLogP1.95
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
CID 106325106
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
3-methoxy-3-methyl-N-(2-thiomorpholin-4-ylethyl)butan-1-amine
CID 106324630
2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile
CID 65251203
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
4,4-dimethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]pentanenitrile
CID 115651429
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile (CID 103699415) is 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile is CC(C)(CCC#N)CNCCN1CCSCC1.
What is the InChIKey of 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile?
The InChIKey is WXQBVLMUKKECQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-13(2,4-3-5-14)12-15-6-7-16-8-10-17-11-9-16/h15H,3-4,6-12H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile?
4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile has a molecular weight of 255.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile is sourced from PubChem (CID 103699415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).