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

C14H25N3S — CID 114516441

IUPAC3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCC1CCN(C)CC1
InChIInChI=1S/C14H25N3S/c1-11(2)13-10-15-14(18)17(13)9-6-12-4-7-16(3)8-5-12/h10-12H,4-9H2,1-3H3,(H,15,18)
InChIKeyAINUOOCASBGUGX-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.40
Rot. Bonds4

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

3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 114516441) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID114516441
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCC1CCN(C)CC1
InChIInChI=1S/C14H25N3S/c1-11(2)13-10-15-14(18)17(13)9-6-12-4-7-16(3)8-5-12/h10-12H,4-9H2,1-3H3,(H,15,18)
InChIKeyAINUOOCASBGUGX-UHFFFAOYSA-N
XLogP3.40
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.40
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-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 114516441) is 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCC1CCN(C)CC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is AINUOOCASBGUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11(2)13-10-15-14(18)17(13)9-6-12-4-7-16(3)8-5-12/h10-12H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 267.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 114516441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).