1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea

C12H25N3OS — CID 113225528

IUPAC1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea
SMILESCOCCNC(=S)NCC(C)N1CCCCC1
InChIInChI=1S/C12H25N3OS/c1-11(15-7-4-3-5-8-15)10-14-12(17)13-6-9-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyJLILSMXMNGNIAY-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.97
Rot. Bonds6

About 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea

1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea (PubChem CID 113225528) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea
PubChem CID113225528
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea
SMILESCOCCNC(=S)NCC(C)N1CCCCC1
InChIInChI=1S/C12H25N3OS/c1-11(15-7-4-3-5-8-15)10-14-12(17)13-6-9-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyJLILSMXMNGNIAY-UHFFFAOYSA-N
XLogP0.97
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea (CID 113225528) is 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea is COCCNC(=S)NCC(C)N1CCCCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea?
The InChIKey is JLILSMXMNGNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-11(15-7-4-3-5-8-15)10-14-12(17)13-6-9-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea?
1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea has a molecular weight of 259.42 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea is sourced from PubChem (CID 113225528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).