1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C14H19FN2OS — CID 971326

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(CCNC(=S)NC[C@@H]2CCCO2)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)/t13-/m0/s1
InChIKeyZTVRLOSTXYSBMH-ZDUSSCGKSA-N
MW282.38 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 971326) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID971326
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(CCNC(=S)NC[C@@H]2CCCO2)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)/t13-/m0/s1
InChIKeyZTVRLOSTXYSBMH-ZDUSSCGKSA-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-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 971326) is 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Fc1ccc(CCNC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZTVRLOSTXYSBMH-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 971326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).