5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile

C14H26N2S — CID 106805078

IUPAC5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSC(C)(C)C)NC1CC1
InChIInChI=1S/C14H26N2S/c1-5-14(11-15,16-12-7-8-12)9-6-10-17-13(2,3)4/h12,16H,5-10H2,1-4H3
InChIKeyWYEUKVONUVDLQK-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.72
Rot. Bonds7

About 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile

5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile (PubChem CID 106805078) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile.

Molecular Properties

Compound Name5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
PubChem CID106805078
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSC(C)(C)C)NC1CC1
InChIInChI=1S/C14H26N2S/c1-5-14(11-15,16-12-7-8-12)9-6-10-17-13(2,3)4/h12,16H,5-10H2,1-4H3
InChIKeyWYEUKVONUVDLQK-UHFFFAOYSA-N
XLogP3.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-ethyl-5-methylsulfanylpentanenitrile
CID 106805271
2-(cyclopropylamino)-5-(dibutylamino)-2-ethylpentanenitrile
CID 106802939
2-(cyclopropylamino)-2-ethyl-5-[ethyl(propan-2-yl)amino]pentanenitrile
CID 106802975
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
CID 106805224
2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
CID 106805516
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
CID 106805297
2-(cyclopropylamino)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethylpentanenitrile
CID 106924825
2-(cyclopropylamino)-2-ethyl-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
CID 106805499
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
2-(cyclopropylamino)-2-ethyl-5-[pentyl(propan-2-yl)amino]pentanenitrile
CID 106803291
2-(cyclopropylamino)-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-ethylpentanenitrile
CID 106804019
2-(cyclopropylamino)-5-(2,2-difluoroethoxy)-2-ethylpentanenitrile
CID 106804902

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile?
The IUPAC name of 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile (CID 106805078) is 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile.
What is the SMILES notation for 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile?
The canonical SMILES for 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile is CCC(C#N)(CCCSC(C)(C)C)NC1CC1.
What is the InChIKey of 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile?
The InChIKey is WYEUKVONUVDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-5-14(11-15,16-12-7-8-12)9-6-10-17-13(2,3)4/h12,16H,5-10H2,1-4H3.
What are the key properties of 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile?
5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile has a molecular weight of 254.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile is sourced from PubChem (CID 106805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).