1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea

C18H19ClFN3OS — CID 4682869

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
SMILESFc1ccc(CN(CC2CCCO2)C(=S)Nc2ccncc2)cc1Cl
InChIInChI=1S/C18H19ClFN3OS/c19-16-10-13(3-4-17(16)20)11-23(12-15-2-1-9-24-15)18(25)22-14-5-7-21-8-6-14/h3-8,10,15H,1-2,9,11-12H2,(H,21,22,25)
InChIKeySGRCDGIOPHIFDB-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.25
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea

1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea (PubChem CID 4682869) has the molecular formula C18H19ClFN3OS and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
PubChem CID4682869
Molecular FormulaC18H19ClFN3OS
Molecular Weight379.89 g/mol
Exact Mass379.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
SMILESFc1ccc(CN(CC2CCCO2)C(=S)Nc2ccncc2)cc1Cl
InChIInChI=1S/C18H19ClFN3OS/c19-16-10-13(3-4-17(16)20)11-23(12-15-2-1-9-24-15)18(25)22-14-5-7-21-8-6-14/h3-8,10,15H,1-2,9,11-12H2,(H,21,22,25)
InChIKeySGRCDGIOPHIFDB-UHFFFAOYSA-N
XLogP4.25
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.25
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-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 17370471

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea (CID 4682869) is 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea is Fc1ccc(CN(CC2CCCO2)C(=S)Nc2ccncc2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea?
The InChIKey is SGRCDGIOPHIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3OS/c19-16-10-13(3-4-17(16)20)11-23(12-15-2-1-9-24-15)18(25)22-14-5-7-21-8-6-14/h3-8,10,15H,1-2,9,11-12H2,(H,21,22,25).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea?
1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea has a molecular weight of 379.89 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 4682869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).