2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide

C12H21N5S — CID 84749335

IUPAC2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
SMILESCN1CCC(N(C)C(C(N)=S)c2cnc[nH]2)CC1
InChIInChI=1S/C12H21N5S/c1-16-5-3-9(4-6-16)17(2)11(12(13)18)10-7-14-8-15-10/h7-9,11H,3-6H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyWFLTZFOWVZWEFC-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.76
Rot. Bonds4

About 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide

2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide (PubChem CID 84749335) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
PubChem CID84749335
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
SMILESCN1CCC(N(C)C(C(N)=S)c2cnc[nH]2)CC1
InChIInChI=1S/C12H21N5S/c1-16-5-3-9(4-6-16)17(2)11(12(13)18)10-7-14-8-15-10/h7-9,11H,3-6H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyWFLTZFOWVZWEFC-UHFFFAOYSA-N
XLogP0.76
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The IUPAC name of 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide (CID 84749335) is 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The canonical SMILES for 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide is CN1CCC(N(C)C(C(N)=S)c2cnc[nH]2)CC1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The InChIKey is WFLTZFOWVZWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-16-5-3-9(4-6-16)17(2)11(12(13)18)10-7-14-8-15-10/h7-9,11H,3-6H2,1-2H3,(H2,13,18)(H,14,15).
What are the key properties of 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide has a molecular weight of 267.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide is sourced from PubChem (CID 84749335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).