1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

C9H7Cl3F3N3S — CID 134101811

IUPAC1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3F3N3S/c10-4-1-5(11)7(6(12)2-4)17-8(19)18-16-3-9(13,14)15/h1-2,16H,3H2,(H2,17,18,19)
InChIKeyXKYFXDUDFKMZJL-UHFFFAOYSA-N
MW352.60 g/mol
LogP4.00
Rot. Bonds3

About 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (PubChem CID 134101811) has the molecular formula C9H7Cl3F3N3S and a molecular weight of 352.60 g/mol. Its IUPAC name is 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.

Molecular Properties

Compound Name1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
PubChem CID134101811
Molecular FormulaC9H7Cl3F3N3S
Molecular Weight352.60 g/mol
Exact Mass350.94
IUPAC Name1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3F3N3S/c10-4-1-5(11)7(6(12)2-4)17-8(19)18-16-3-9(13,14)15/h1-2,16H,3H2,(H2,17,18,19)
InChIKeyXKYFXDUDFKMZJL-UHFFFAOYSA-N
XLogP4.00
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The IUPAC name of 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (CID 134101811) is 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.
What is the SMILES notation for 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The canonical SMILES for 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is FC(F)(F)CNNC(=S)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The InChIKey is XKYFXDUDFKMZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3F3N3S/c10-4-1-5(11)7(6(12)2-4)17-8(19)18-16-3-9(13,14)15/h1-2,16H,3H2,(H2,17,18,19).
What are the key properties of 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea has a molecular weight of 352.60 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is sourced from PubChem (CID 134101811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).