1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea

C18H20FN3OS — CID 28947634

IUPAC1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
SMILESFc1cccc(CN(C[C@H]2CCCO2)C(=S)Nc2cccnc2)c1
InChIInChI=1S/C18H20FN3OS/c19-15-5-1-4-14(10-15)12-22(13-17-7-3-9-23-17)18(24)21-16-6-2-8-20-11-16/h1-2,4-6,8,10-11,17H,3,7,9,12-13H2,(H,21,24)/t17-/m1/s1
InChIKeyDAZWMDUGZRPCQJ-QGZVFWFLSA-N
MW345.44 g/mol
LogP3.60
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea

1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea (PubChem CID 28947634) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
PubChem CID28947634
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
SMILESFc1cccc(CN(C[C@H]2CCCO2)C(=S)Nc2cccnc2)c1
InChIInChI=1S/C18H20FN3OS/c19-15-5-1-4-14(10-15)12-22(13-17-7-3-9-23-17)18(24)21-16-6-2-8-20-11-16/h1-2,4-6,8,10-11,17H,3,7,9,12-13H2,(H,21,24)/t17-/m1/s1
InChIKeyDAZWMDUGZRPCQJ-QGZVFWFLSA-N
XLogP3.60
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.60
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-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
CID 4682869
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
(2S)-2-(3-fluorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 94628652
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea (CID 28947634) is 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea is Fc1cccc(CN(C[C@H]2CCCO2)C(=S)Nc2cccnc2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea?
The InChIKey is DAZWMDUGZRPCQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-5-1-4-14(10-15)12-22(13-17-7-3-9-23-17)18(24)21-16-6-2-8-20-11-16/h1-2,4-6,8,10-11,17H,3,7,9,12-13H2,(H,21,24)/t17-/m1/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea?
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea has a molecular weight of 345.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 28947634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).