1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea

C20H15ClF3N3OS — CID 84820048

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
SMILESFC(F)(F)c1cnc(CNC(=S)Nc2ccccc2Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H15ClF3N3OS/c21-15-10-13(20(22,23)24)11-25-17(15)12-26-19(29)27-16-8-4-5-9-18(16)28-14-6-2-1-3-7-14/h1-11H,12H2,(H2,26,27,29)
InChIKeyRIOSDMHZHANTRU-UHFFFAOYSA-N
MW437.87 g/mol
LogP6.03
Rot. Bonds5

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea (PubChem CID 84820048) has the molecular formula C20H15ClF3N3OS and a molecular weight of 437.87 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
PubChem CID84820048
Molecular FormulaC20H15ClF3N3OS
Molecular Weight437.87 g/mol
Exact Mass437.06
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
SMILESFC(F)(F)c1cnc(CNC(=S)Nc2ccccc2Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H15ClF3N3OS/c21-15-10-13(20(22,23)24)11-25-17(15)12-26-19(29)27-16-8-4-5-9-18(16)28-14-6-2-1-3-7-14/h1-11H,12H2,(H2,26,27,29)
InChIKeyRIOSDMHZHANTRU-UHFFFAOYSA-N
XLogP6.03
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.87
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
CID 84820031
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
CID 1487270
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]-2-phenoxyaniline
CID 1486865
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea
CID 134396545
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327
1-(2-phenoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74225420
3-chloro-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]pyridine
CID 2780427

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea (CID 84820048) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea is FC(F)(F)c1cnc(CNC(=S)Nc2ccccc2Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea?
The InChIKey is RIOSDMHZHANTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3OS/c21-15-10-13(20(22,23)24)11-25-17(15)12-26-19(29)27-16-8-4-5-9-18(16)28-14-6-2-1-3-7-14/h1-11H,12H2,(H2,26,27,29).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea has a molecular weight of 437.87 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea is sourced from PubChem (CID 84820048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).