1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea

C16H10ClF6N3S — CID 5013778

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H10ClF6N3S/c17-12-6-5-10(15(18,19)20)7-13(12)25-14(27)26-24-8-9-3-1-2-4-11(9)16(21,22)23/h1-8H,(H2,25,26,27)
InChIKeyFGYCWERIGYPTAB-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.70
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 5013778) has the molecular formula C16H10ClF6N3S and a molecular weight of 425.79 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID5013778
Molecular FormulaC16H10ClF6N3S
Molecular Weight425.79 g/mol
Exact Mass425.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H10ClF6N3S/c17-12-6-5-10(15(18,19)20)7-13(12)25-14(27)26-24-8-9-3-1-2-4-11(9)16(21,22)23/h1-8H,(H2,25,26,27)
InChIKeyFGYCWERIGYPTAB-UHFFFAOYSA-N
XLogP5.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 5013778) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is FGYCWERIGYPTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N3S/c17-12-6-5-10(15(18,19)20)7-13(12)25-14(27)26-24-8-9-3-1-2-4-11(9)16(21,22)23/h1-8H,(H2,25,26,27).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 425.79 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5013778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).