3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione

C11H21N3S — CID 64862791

IUPAC3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN(C)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-5-13(4)6-7-14-10(9(2)3)8-12-11(14)15/h8-9H,5-7H2,1-4H3,(H,12,15)
InChIKeyPVNAHVNSUURRQF-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.62
Rot. Bonds5

About 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862791) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862791
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN(C)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-5-13(4)6-7-14-10(9(2)3)8-12-11(14)15/h8-9H,5-7H2,1-4H3,(H,12,15)
InChIKeyPVNAHVNSUURRQF-UHFFFAOYSA-N
XLogP2.62
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64862791) is 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione is CCN(C)CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is PVNAHVNSUURRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-5-13(4)6-7-14-10(9(2)3)8-12-11(14)15/h8-9H,5-7H2,1-4H3,(H,12,15).
What are the key properties of 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 227.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).