3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

C17H19FN2OS2 — CID 7988241

IUPAC3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2cccs2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C17H19FN2OS2/c18-13-5-7-14(8-6-13)19-17(22)20(11-15-3-1-9-21-15)12-16-4-2-10-23-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,22)/t15-/m1/s1
InChIKeyJIFBFCUWBTXUEV-OAHLLOKOSA-N
MW350.48 g/mol
LogP4.27
Rot. Bonds5

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

3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 7988241) has the molecular formula C17H19FN2OS2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID7988241
Molecular FormulaC17H19FN2OS2
Molecular Weight350.48 g/mol
Exact Mass350.09
IUPAC Name3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2cccs2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C17H19FN2OS2/c18-13-5-7-14(8-6-13)19-17(22)20(11-15-3-1-9-21-15)12-16-4-2-10-23-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,22)/t15-/m1/s1
InChIKeyJIFBFCUWBTXUEV-OAHLLOKOSA-N
XLogP4.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627765
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5064442
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 78810035
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
CID 4682869

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 7988241) is 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is Fc1ccc(NC(=S)N(Cc2cccs2)C[C@H]2CCCO2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JIFBFCUWBTXUEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19FN2OS2/c18-13-5-7-14(8-6-13)19-17(22)20(11-15-3-1-9-21-15)12-16-4-2-10-23-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,22)/t15-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 350.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 7988241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).