3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C19H15ClF3N3OS — CID 22778374

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1
InChIInChI=1S/C19H15ClF3N3OS/c20-16-7-6-13(19(21,22)23)10-17(16)25-18(28)26(12-15-5-3-9-27-15)11-14-4-1-2-8-24-14/h1-10H,11-12H2,(H,25,28)
InChIKeyITRLMXCMVMRTJS-UHFFFAOYSA-N
MW425.86 g/mol
LogP5.75
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 22778374) has the molecular formula C19H15ClF3N3OS and a molecular weight of 425.86 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID22778374
Molecular FormulaC19H15ClF3N3OS
Molecular Weight425.86 g/mol
Exact Mass425.06
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1
InChIInChI=1S/C19H15ClF3N3OS/c20-16-7-6-13(19(21,22)23)10-17(16)25-18(28)26(12-15-5-3-9-27-15)11-14-4-1-2-8-24-14/h1-10H,11-12H2,(H,25,28)
InChIKeyITRLMXCMVMRTJS-UHFFFAOYSA-N
XLogP5.75
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.75
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-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 22778926
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387836
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4118039
3-[acetyl(furan-2-ylmethyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113118133
3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597063
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597112
5-bromo-2-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084721
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(furan-2-ylmethylamino)pyridine-2-carboxamide
CID 109209570
2-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 121084664
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084809

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 22778374) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is ITRLMXCMVMRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3OS/c20-16-7-6-13(19(21,22)23)10-17(16)25-18(28)26(12-15-5-3-9-27-15)11-14-4-1-2-8-24-14/h1-10H,11-12H2,(H,25,28).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 425.86 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 22778374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).