3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea

C18H19ClFN3OS — CID 40569571

IUPAC3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2ccncc2)C[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C18H19ClFN3OS/c19-16-10-14(3-4-17(16)20)22-18(25)23(12-15-2-1-9-24-15)11-13-5-7-21-8-6-13/h3-8,10,15H,1-2,9,11-12H2,(H,22,25)/t15-/m0/s1
InChIKeyNGXMBHGHVLSABF-HNNXBMFYSA-N
MW379.89 g/mol
LogP4.25
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 40569571) has the molecular formula C18H19ClFN3OS and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
PubChem CID40569571
Molecular FormulaC18H19ClFN3OS
Molecular Weight379.89 g/mol
Exact Mass379.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2ccncc2)C[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C18H19ClFN3OS/c19-16-10-14(3-4-17(16)20)22-18(25)23(12-15-2-1-9-24-15)11-13-5-7-21-8-6-13/h3-8,10,15H,1-2,9,11-12H2,(H,22,25)/t15-/m0/s1
InChIKeyNGXMBHGHVLSABF-HNNXBMFYSA-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

1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
CID 4682869
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
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea (CID 40569571) is 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea is Fc1ccc(NC(=S)N(Cc2ccncc2)C[C@@H]2CCCO2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is NGXMBHGHVLSABF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19ClFN3OS/c19-16-10-14(3-4-17(16)20)22-18(25)23(12-15-2-1-9-24-15)11-13-5-7-21-8-6-13/h3-8,10,15H,1-2,9,11-12H2,(H,22,25)/t15-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea?
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea 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 3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 40569571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).