2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide

C14H26N2S — CID 114593382

IUPAC2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CC(C)C(C)N(CC2(CC(N)=S)CC2)C1
InChIInChI=1S/C14H26N2S/c1-10-6-11(2)12(3)16(8-10)9-14(4-5-14)7-13(15)17/h10-12H,4-9H2,1-3H3,(H2,15,17)
InChIKeySMGGSBRRKVXVLA-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.81
Rot. Bonds4

About 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 114593382) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID114593382
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CC(C)C(C)N(CC2(CC(N)=S)CC2)C1
InChIInChI=1S/C14H26N2S/c1-10-6-11(2)12(3)16(8-10)9-14(4-5-14)7-13(15)17/h10-12H,4-9H2,1-3H3,(H2,15,17)
InChIKeySMGGSBRRKVXVLA-UHFFFAOYSA-N
XLogP2.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.81
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 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 114593382) is 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide is CC1CC(C)C(C)N(CC2(CC(N)=S)CC2)C1.
What is the InChIKey of 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is SMGGSBRRKVXVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10-6-11(2)12(3)16(8-10)9-14(4-5-14)7-13(15)17/h10-12H,4-9H2,1-3H3,(H2,15,17).
What are the key properties of 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 254.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 114593382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).