3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C20H22ClFN2OS — CID 49313637

IUPAC3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1Cl
InChIInChI=1S/C20H22ClFN2OS/c1-14-7-8-17(11-19(14)21)23-20(26)24(13-18-6-3-9-25-18)12-15-4-2-5-16(22)10-15/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,23,26)
InChIKeyGYKQZNUBHPFKGV-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.17
Rot. Bonds5

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

3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 49313637) has the molecular formula C20H22ClFN2OS and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID49313637
Molecular FormulaC20H22ClFN2OS
Molecular Weight392.93 g/mol
Exact Mass392.11
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1Cl
InChIInChI=1S/C20H22ClFN2OS/c1-14-7-8-17(11-19(14)21)23-20(26)24(13-18-6-3-9-25-18)12-15-4-2-5-16(22)10-15/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,23,26)
InChIKeyGYKQZNUBHPFKGV-UHFFFAOYSA-N
XLogP5.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
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-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 49313637) is 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is GYKQZNUBHPFKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS/c1-14-7-8-17(11-19(14)21)23-20(26)24(13-18-6-3-9-25-18)12-15-4-2-5-16(22)10-15/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,23,26).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 392.93 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 49313637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).