1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea

C14H19FN2OS — CID 2956906

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(CCNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H19FN2OS/c15-12-5-3-11(4-6-12)7-8-16-14(19)17-10-13-2-1-9-18-13/h3-6,13H,1-2,7-10H2,(H2,16,17,19)
InChIKeyZTVRLOSTXYSBMH-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea

1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2956906) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2956906
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(CCNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H19FN2OS/c15-12-5-3-11(4-6-12)7-8-16-14(19)17-10-13-2-1-9-18-13/h3-6,13H,1-2,7-10H2,(H2,16,17,19)
InChIKeyZTVRLOSTXYSBMH-UHFFFAOYSA-N
XLogP2.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.01
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-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea (CID 2956906) is 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea is Fc1ccc(CCNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZTVRLOSTXYSBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-12-5-3-11(4-6-12)7-8-16-14(19)17-10-13-2-1-9-18-13/h3-6,13H,1-2,7-10H2,(H2,16,17,19).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 282.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2956906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).