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

C14H19FN2OS — CID 7944848

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H](NC(=S)NC[C@H]1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13+/m0/s1
InChIKeyVRWOEYYGWPFAFD-GXFFZTMASA-N
MW282.38 g/mol
LogP2.53
Rot. Bonds4

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

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 7944848) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID7944848
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H](NC(=S)NC[C@H]1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13+/m0/s1
InChIKeyVRWOEYYGWPFAFD-GXFFZTMASA-N
XLogP2.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.53
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-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 7944848) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C[C@H](NC(=S)NC[C@H]1CCCO1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VRWOEYYGWPFAFD-GXFFZTMASA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13+/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 282.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7944848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).