1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea

C14H20N2OS — CID 2918416

IUPAC1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCC1CCCO1
InChIInChI=1S/C14H20N2OS/c18-14(16-11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,15,16,18)
InChIKeyOAZFWPCOKXTGSL-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.87
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea

1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea (PubChem CID 2918416) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
PubChem CID2918416
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCC1CCCO1
InChIInChI=1S/C14H20N2OS/c18-14(16-11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,15,16,18)
InChIKeyOAZFWPCOKXTGSL-UHFFFAOYSA-N
XLogP1.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea (CID 2918416) is 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NCC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea?
The InChIKey is OAZFWPCOKXTGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c18-14(16-11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,15,16,18).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea?
1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea has a molecular weight of 264.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2918416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).