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

C15H10Cl2F3N3S — CID 2730394

IUPAC1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2Cl)c1
InChIInChI=1S/C15H10Cl2F3N3S/c16-11-4-2-1-3-9(11)8-21-23-14(24)22-13-7-10(15(18,19)20)5-6-12(13)17/h1-8H,(H2,22,23,24)
InChIKeyYHQPEHQBAIXYKM-UHFFFAOYSA-N
MW392.23 g/mol
LogP5.33
Rot. Bonds3

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

1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 2730394) has the molecular formula C15H10Cl2F3N3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID2730394
Molecular FormulaC15H10Cl2F3N3S
Molecular Weight392.23 g/mol
Exact Mass390.99
IUPAC Name1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2Cl)c1
InChIInChI=1S/C15H10Cl2F3N3S/c16-11-4-2-1-3-9(11)8-21-23-14(24)22-13-7-10(15(18,19)20)5-6-12(13)17/h1-8H,(H2,22,23,24)
InChIKeyYHQPEHQBAIXYKM-UHFFFAOYSA-N
XLogP5.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 55.33
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-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 2730394) is 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YHQPEHQBAIXYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N3S/c16-11-4-2-1-3-9(11)8-21-23-14(24)22-13-7-10(15(18,19)20)5-6-12(13)17/h1-8H,(H2,22,23,24).
What are the key properties of 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 392.23 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).