1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea

C15H12Cl2F3N3S — CID 19703483

IUPAC1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESFC(F)(F)c1cccnc1NC(=S)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H12Cl2F3N3S/c16-11-4-1-5-12(17)9(11)6-8-22-14(24)23-13-10(15(18,19)20)3-2-7-21-13/h1-5,7H,6,8H2,(H2,21,22,23,24)
InChIKeyXYVAGWCVFSTTOV-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.94
Rot. Bonds4

About 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea

1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea (PubChem CID 19703483) has the molecular formula C15H12Cl2F3N3S and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
PubChem CID19703483
Molecular FormulaC15H12Cl2F3N3S
Molecular Weight394.25 g/mol
Exact Mass393.01
IUPAC Name1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESFC(F)(F)c1cccnc1NC(=S)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H12Cl2F3N3S/c16-11-4-1-5-12(17)9(11)6-8-22-14(24)23-13-10(15(18,19)20)3-2-7-21-13/h1-5,7H,6,8H2,(H2,21,22,23,24)
InChIKeyXYVAGWCVFSTTOV-UHFFFAOYSA-N
XLogP4.94
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 63226841
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
N-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 54943560
N-[4-(chloromethyl)phenyl]-3-(trifluoromethyl)pyridin-2-amine
CID 65029057
N-(3-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 103892875
2-[2-chloro-6-(trifluoromethyl)phenyl]ethanol
CID 68633645
N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 23293787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea (CID 19703483) is 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea is FC(F)(F)c1cccnc1NC(=S)NCCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
The InChIKey is XYVAGWCVFSTTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3S/c16-11-4-1-5-12(17)9(11)6-8-22-14(24)23-13-10(15(18,19)20)3-2-7-21-13/h1-5,7H,6,8H2,(H2,21,22,23,24).
What are the key properties of 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea?
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea has a molecular weight of 394.25 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea is sourced from PubChem (CID 19703483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).