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

C18H14ClF3N2OS2 — CID 44665633

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H14ClF3N2OS2/c19-16-9-12(5-6-15(16)18(20,21)22)23-17(26)24(10-13-3-1-7-25-13)11-14-4-2-8-27-14/h1-9H,10-11H2,(H,23,26)
InChIKeyKCJBIMPLXNKCFO-UHFFFAOYSA-N
MW430.90 g/mol
LogP6.41
Rot. Bonds5

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

3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 44665633) has the molecular formula C18H14ClF3N2OS2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID44665633
Molecular FormulaC18H14ClF3N2OS2
Molecular Weight430.90 g/mol
Exact Mass430.02
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H14ClF3N2OS2/c19-16-9-12(5-6-15(16)18(20,21)22)23-17(26)24(10-13-3-1-7-25-13)11-14-4-2-8-27-14/h1-9H,10-11H2,(H,23,26)
InChIKeyKCJBIMPLXNKCFO-UHFFFAOYSA-N
XLogP6.41
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 56.41
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-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7954747
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528930
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 16554026
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-(furan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90495819
N-[2-chloro-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27833022
3,5-dichloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 24529398
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 27217285

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 44665633) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is FC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KCJBIMPLXNKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2OS2/c19-16-9-12(5-6-15(16)18(20,21)22)23-17(26)24(10-13-3-1-7-25-13)11-14-4-2-8-27-14/h1-9H,10-11H2,(H,23,26).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 430.90 g/mol, XLogP of 6.41, 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-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 44665633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).