1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea

C13H25N3OS — CID 2970552

IUPAC1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCCC1)NCC1CCCO1
InChIInChI=1S/C13H25N3OS/c18-13(15-11-12-5-4-10-17-12)14-6-9-16-7-2-1-3-8-16/h12H,1-11H2,(H2,14,15,18)
InChIKeyOPLCTSDYEOSEIJ-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.12
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea

1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea (PubChem CID 2970552) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
PubChem CID2970552
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCCC1)NCC1CCCO1
InChIInChI=1S/C13H25N3OS/c18-13(15-11-12-5-4-10-17-12)14-6-9-16-7-2-1-3-8-16/h12H,1-11H2,(H2,14,15,18)
InChIKeyOPLCTSDYEOSEIJ-UHFFFAOYSA-N
XLogP1.12
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
N-(2-morpholin-4-ylethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 108994232
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119145854
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 43075805
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19573140

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea (CID 2970552) is 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea is S=C(NCCN1CCCCC1)NCC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is OPLCTSDYEOSEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c18-13(15-11-12-5-4-10-17-12)14-6-9-16-7-2-1-3-8-16/h12H,1-11H2,(H2,14,15,18).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea?
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 271.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 2970552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).