3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C19H20ClFN2O2S — CID 8767247

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESOc1ccccc1CN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2S/c20-16-10-14(7-8-17(16)21)22-19(26)23(12-15-5-3-9-25-15)11-13-4-1-2-6-18(13)24/h1-2,4,6-8,10,15,24H,3,5,9,11-12H2,(H,22,26)/t15-/m1/s1
InChIKeyHJUGULDPDKCLBQ-OAHLLOKOSA-N
MW394.90 g/mol
LogP4.56
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8767247) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8767247
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESOc1ccccc1CN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2S/c20-16-10-14(7-8-17(16)21)22-19(26)23(12-15-5-3-9-25-15)11-13-4-1-2-6-18(13)24/h1-2,4,6-8,10,15,24H,3,5,9,11-12H2,(H,22,26)/t15-/m1/s1
InChIKeyHJUGULDPDKCLBQ-OAHLLOKOSA-N
XLogP4.56
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
CID 4682869
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
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-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8767247) is 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is Oc1ccccc1CN(C[C@H]1CCCO1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HJUGULDPDKCLBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c20-16-10-14(7-8-17(16)21)22-19(26)23(12-15-5-3-9-25-15)11-13-4-1-2-6-18(13)24/h1-2,4,6-8,10,15,24H,3,5,9,11-12H2,(H,22,26)/t15-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 394.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8767247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).