2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide

C12H22N2OS — CID 65497226

IUPAC2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCC(CO)CC2)CC1
InChIInChI=1S/C12H22N2OS/c13-11(16)7-12(3-4-12)9-14-5-1-10(8-15)2-6-14/h10,15H,1-9H2,(H2,13,16)
InChIKeyNZBGTYZJDVNAHO-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.15
Rot. Bonds5

About 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide

2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide (PubChem CID 65497226) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide
PubChem CID65497226
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCC(CO)CC2)CC1
InChIInChI=1S/C12H22N2OS/c13-11(16)7-12(3-4-12)9-14-5-1-10(8-15)2-6-14/h10,15H,1-9H2,(H2,13,16)
InChIKeyNZBGTYZJDVNAHO-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.15
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-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide (CID 65497226) is 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(CN2CCC(CO)CC2)CC1.
What is the InChIKey of 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The InChIKey is NZBGTYZJDVNAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c13-11(16)7-12(3-4-12)9-14-5-1-10(8-15)2-6-14/h10,15H,1-9H2,(H2,13,16).
What are the key properties of 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide?
2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide has a molecular weight of 242.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65497226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).