3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea

C18H18ClF3N2OS — CID 3284754

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)C2CCCC2)cc1Cl
InChIInChI=1S/C18H18ClF3N2OS/c19-16-10-12(7-8-15(16)18(20,21)22)23-17(26)24(13-4-1-2-5-13)11-14-6-3-9-25-14/h3,6-10,13H,1-2,4-5,11H2,(H,23,26)
InChIKeyOYLRIBMMHQHTGO-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.09
Rot. Bonds4

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea

3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea (PubChem CID 3284754) has the molecular formula C18H18ClF3N2OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
PubChem CID3284754
Molecular FormulaC18H18ClF3N2OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)C2CCCC2)cc1Cl
InChIInChI=1S/C18H18ClF3N2OS/c19-16-10-12(7-8-15(16)18(20,21)22)23-17(26)24(13-4-1-2-5-13)11-14-6-3-9-25-14/h3,6-10,13H,1-2,4-5,11H2,(H,23,26)
InChIKeyOYLRIBMMHQHTGO-UHFFFAOYSA-N
XLogP6.09
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.09
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-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 44665633
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 44665655
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9333443
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371013
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17375871
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[cyclopentyl(furan-2-ylmethyl)amino]acetamide
CID 55827232
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(furan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109134945

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea (CID 3284754) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea is FC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)C2CCCC2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea?
The InChIKey is OYLRIBMMHQHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2OS/c19-16-10-12(7-8-15(16)18(20,21)22)23-17(26)24(13-4-1-2-5-13)11-14-6-3-9-25-14/h3,6-10,13H,1-2,4-5,11H2,(H,23,26).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea?
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea has a molecular weight of 402.87 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3284754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).