3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C19H20Cl2N2O2S — CID 42996167

IUPAC3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccccc1CN(CC1CCCO1)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)10-14)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)
InChIKeyZOOXHWRQMVORSG-UHFFFAOYSA-N
MW411.35 g/mol
LogP5.08
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 42996167) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID42996167
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccccc1CN(CC1CCCO1)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)10-14)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)
InChIKeyZOOXHWRQMVORSG-UHFFFAOYSA-N
XLogP5.08
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.08
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-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 17370471
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996165
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
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-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 42773317

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 42996167) is 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is Oc1ccccc1CN(CC1CCCO1)C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZOOXHWRQMVORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c20-14-7-8-17(16(21)10-14)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).
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 411.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 42996167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).