3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C20H22ClFN2O2S — CID 17387947

IUPAC3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)CC2CCCO2)c1
InChIInChI=1S/C20H22ClFN2O2S/c1-25-15-8-9-17(21)19(11-15)23-20(27)24(13-16-6-4-10-26-16)12-14-5-2-3-7-18(14)22/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,27)
InChIKeyAHIUBHKSCSORCM-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.87
Rot. Bonds6

About 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 17387947) has the molecular formula C20H22ClFN2O2S and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID17387947
Molecular FormulaC20H22ClFN2O2S
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC Name3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)CC2CCCO2)c1
InChIInChI=1S/C20H22ClFN2O2S/c1-25-15-8-9-17(21)19(11-15)23-20(27)24(13-16-6-4-10-26-16)12-14-5-2-3-7-18(14)22/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,27)
InChIKeyAHIUBHKSCSORCM-UHFFFAOYSA-N
XLogP4.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.87
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-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 17370471
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
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-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28924849
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 17387947) is 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)CC2CCCO2)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is AHIUBHKSCSORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S/c1-25-15-8-9-17(21)19(11-15)23-20(27)24(13-16-6-4-10-26-16)12-14-5-2-3-7-18(14)22/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,27).
What are the key properties of 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 408.93 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17387947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).