2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide

C14H27N3OS — CID 114504046

IUPAC2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NC1CCN(C)CC1C)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)16-11-7-8-17(4)9-10(11)3/h10-11H,5-9H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyPUGKUIHBXCLRAG-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.54
Rot. Bonds5

About 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide

2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide (PubChem CID 114504046) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide
PubChem CID114504046
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NC1CCN(C)CC1C)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)16-11-7-8-17(4)9-10(11)3/h10-11H,5-9H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyPUGKUIHBXCLRAG-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
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-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide (CID 114504046) is 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide is CCC(CC)(C(=O)NC1CCN(C)CC1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide?
The InChIKey is PUGKUIHBXCLRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-5-14(6-2,12(15)19)13(18)16-11-7-8-17(4)9-10(11)3/h10-11H,5-9H2,1-4H3,(H2,15,19)(H,16,18).
What are the key properties of 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide?
2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide has a molecular weight of 285.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide is sourced from PubChem (CID 114504046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).