2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide

C13H25N3OS — CID 55084896

IUPAC2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide
SMILESCC(C)C(C(=O)N(C)C1CCCN(C)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-9(2)11(12(14)18)13(17)16(4)10-6-5-7-15(3)8-10/h9-11H,5-8H2,1-4H3,(H2,14,18)
InChIKeyKRIQXWLWZWSJGK-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.10
Rot. Bonds4

About 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide

2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide (PubChem CID 55084896) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide
PubChem CID55084896
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide
SMILESCC(C)C(C(=O)N(C)C1CCCN(C)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-9(2)11(12(14)18)13(17)16(4)10-6-5-7-15(3)8-10/h9-11H,5-8H2,1-4H3,(H2,14,18)
InChIKeyKRIQXWLWZWSJGK-UHFFFAOYSA-N
XLogP1.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.10
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 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide?
The IUPAC name of 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide (CID 55084896) is 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide is CC(C)C(C(=O)N(C)C1CCCN(C)C1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide?
The InChIKey is KRIQXWLWZWSJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-9(2)11(12(14)18)13(17)16(4)10-6-5-7-15(3)8-10/h9-11H,5-8H2,1-4H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide?
2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide has a molecular weight of 271.43 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,3-dimethyl-N-(1-methylpiperidin-3-yl)butanamide is sourced from PubChem (CID 55084896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).