3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C19H20ClF3N2O2S — CID 17375871

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)o1
InChIInChI=1S/C19H20ClF3N2O2S/c1-12-4-6-15(27-12)11-25(10-14-3-2-8-26-14)18(28)24-13-5-7-16(17(20)9-13)19(21,22)23/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,24,28)
InChIKeyGDOBOGGYWYDNBC-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.64
Rot. Bonds5

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 17375871) has the molecular formula C19H20ClF3N2O2S and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID17375871
Molecular FormulaC19H20ClF3N2O2S
Molecular Weight432.90 g/mol
Exact Mass432.09
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)o1
InChIInChI=1S/C19H20ClF3N2O2S/c1-12-4-6-15(27-12)11-25(10-14-3-2-8-26-14)18(28)24-13-5-7-16(17(20)9-13)19(21,22)23/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,24,28)
InChIKeyGDOBOGGYWYDNBC-UHFFFAOYSA-N
XLogP5.64
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.64
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

3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 44665655
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371013
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113117423
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 17375871) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is Cc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)o1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is GDOBOGGYWYDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O2S/c1-12-4-6-15(27-12)11-25(10-14-3-2-8-26-14)18(28)24-13-5-7-16(17(20)9-13)19(21,22)23/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,24,28).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 432.90 g/mol, XLogP of 5.64, 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-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17375871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).