2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile

C11H17N3S2 — CID 64709604

IUPAC2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile
SMILESCCNC(C)(C#N)CC(C)Sc1nccs1
InChIInChI=1S/C11H17N3S2/c1-4-14-11(3,8-12)7-9(2)16-10-13-5-6-15-10/h5-6,9,14H,4,7H2,1-3H3
InChIKeyVHIOWXFMCREMOF-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.91
Rot. Bonds6

About 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile

2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile (PubChem CID 64709604) has the molecular formula C11H17N3S2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile
PubChem CID64709604
Molecular FormulaC11H17N3S2
Molecular Weight255.41 g/mol
Exact Mass255.09
IUPAC Name2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile
SMILESCCNC(C)(C#N)CC(C)Sc1nccs1
InChIInChI=1S/C11H17N3S2/c1-4-14-11(3,8-12)7-9(2)16-10-13-5-6-15-10/h5-6,9,14H,4,7H2,1-3H3
InChIKeyVHIOWXFMCREMOF-UHFFFAOYSA-N
XLogP2.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 64702709
3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 61220077
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 64709430
2-(ethylamino)-4-ethylsulfanyl-2-methylpentanenitrile
CID 64709571
methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
CID 64703303
4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
CID 64728234
2-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)propyl]propan-1-amine
CID 62580662
N-[2-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62581020
2-(cyclopropylamino)-2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanenitrile
CID 64709200
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
4-(4,5-dimethylimidazol-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 64727952
2-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,3-thiazole
CID 130754692

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile (CID 64709604) is 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile is CCNC(C)(C#N)CC(C)Sc1nccs1.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile?
The InChIKey is VHIOWXFMCREMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S2/c1-4-14-11(3,8-12)7-9(2)16-10-13-5-6-15-10/h5-6,9,14H,4,7H2,1-3H3.
What are the key properties of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile?
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile has a molecular weight of 255.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile is sourced from PubChem (CID 64709604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).