2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

C14H24N4S — CID 106805102

IUPAC2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1nccn1C)NC(C)C
InChIInChI=1S/C14H24N4S/c1-5-14(11-15,17-12(2)3)7-6-10-19-13-16-8-9-18(13)4/h8-9,12,17H,5-7,10H2,1-4H3
InChIKeyLYMJVQDCUGZREI-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.96
Rot. Bonds8

About 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106805102) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID106805102
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1nccn1C)NC(C)C
InChIInChI=1S/C14H24N4S/c1-5-14(11-15,17-12(2)3)7-6-10-19-13-16-8-9-18(13)4/h8-9,12,17H,5-7,10H2,1-4H3
InChIKeyLYMJVQDCUGZREI-UHFFFAOYSA-N
XLogP2.96
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanocyclohexyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 16278221
N-(1-Cyanocyclohexyl)-2-((1-methyl-1H-imidazol-2-yl)thio)acetamide
CID 16255976
1-methyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 23658977
N-(1-Cyano-1-cyclopropylethyl)-2-((1-methyl-1H-imidazol-2-yl)thio)acetamide
CID 16273375
N-(1-cyanocyclopentyl)-2-[(1-cyclopropyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17456418
N-(1-cyanocyclohexyl)-2-[(1-cyclopropyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17457094
N-(1-cyanocycloheptyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 24243789
1-methyl-2-{[(pyrrolidin-2-yl)methyl]sulfanyl}-1H-imidazole
CID 61686405
1-ethyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 141139292
(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine
CID 141139303
(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine
CID 141139307
2-(3-Imidazol-1-ylpropylsulfanyl)-5,5-dimethyl-1,4-dihydroimidazole
CID 155166541

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (CID 106805102) is 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCSc1nccn1C)NC(C)C.
What is the InChIKey of 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is LYMJVQDCUGZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-5-14(11-15,17-12(2)3)7-6-10-19-13-16-8-9-18(13)4/h8-9,12,17H,5-7,10H2,1-4H3.
What are the key properties of 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 280.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106805102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).