4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide

C12H25N3S — CID 157028554

IUPAC4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
SMILESCC(C)CCN(C)C1CCN(C(N)=S)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)4-7-14(3)11-5-8-15(9-6-11)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16)
InChIKeyWESNIUDMKTVGGZ-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.67
Rot. Bonds4

About 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide

4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide (PubChem CID 157028554) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
PubChem CID157028554
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
SMILESCC(C)CCN(C)C1CCN(C(N)=S)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)4-7-14(3)11-5-8-15(9-6-11)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16)
InChIKeyWESNIUDMKTVGGZ-UHFFFAOYSA-N
XLogP1.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide (CID 157028554) is 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide is CC(C)CCN(C)C1CCN(C(N)=S)CC1.
What is the InChIKey of 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The InChIKey is WESNIUDMKTVGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)4-7-14(3)11-5-8-15(9-6-11)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16).
What are the key properties of 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide has a molecular weight of 243.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 157028554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).