2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile

C18H26N2S — CID 106805224

IUPAC2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSc1cc(C)ccc1C)NC1CC1
InChIInChI=1S/C18H26N2S/c1-4-18(13-19,20-16-8-9-16)10-5-11-21-17-12-14(2)6-7-15(17)3/h6-7,12,16,20H,4-5,8-11H2,1-3H3
InChIKeyRXNJZAQWMWZWQO-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.60
Rot. Bonds8

About 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile

2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile (PubChem CID 106805224) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
PubChem CID106805224
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSc1cc(C)ccc1C)NC1CC1
InChIInChI=1S/C18H26N2S/c1-4-18(13-19,20-16-8-9-16)10-5-11-21-17-12-14(2)6-7-15(17)3/h6-7,12,16,20H,4-5,8-11H2,1-3H3
InChIKeyRXNJZAQWMWZWQO-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.60
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-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
CID 106805516
2-(cyclopropylamino)-2-ethyl-5-methylsulfanylpentanenitrile
CID 106805271
2-(cyclopropylamino)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethylpentanenitrile
CID 106924825
2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
CID 106805017
5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805078
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
CID 106805297
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
5-(2,5-dimethylphenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65255604
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile (CID 106805224) is 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile is CCC(C#N)(CCCSc1cc(C)ccc1C)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile?
The InChIKey is RXNJZAQWMWZWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-18(13-19,20-16-8-9-16)10-5-11-21-17-12-14(2)6-7-15(17)3/h6-7,12,16,20H,4-5,8-11H2,1-3H3.
What are the key properties of 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile?
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile has a molecular weight of 302.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile is sourced from PubChem (CID 106805224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).