1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C15H10F5N3S — CID 17337728

IUPAC1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C15H10F5N3S/c16-11-5-6-13(12(17)7-11)22-14(24)23-21-8-9-1-3-10(4-2-9)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8+
InChIKeyPEGGKLXQXAJFQO-ODCIPOBUSA-N
MW359.32 g/mol
LogP4.30
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 17337728) has the molecular formula C15H10F5N3S and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID17337728
Molecular FormulaC15H10F5N3S
Molecular Weight359.32 g/mol
Exact Mass359.05
IUPAC Name1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C15H10F5N3S/c16-11-5-6-13(12(17)7-11)22-14(24)23-21-8-9-1-3-10(4-2-9)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8+
InChIKeyPEGGKLXQXAJFQO-ODCIPOBUSA-N
XLogP4.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 54.30
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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Related Compounds

1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
CID 27484864
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
2,5-difluoro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 134123873
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-(2,4-difluorophenyl)-3-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]thiourea
CID 17337971
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803769
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 17337728) is 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is PEGGKLXQXAJFQO-ODCIPOBUSA-N. The full InChI is InChI=1S/C15H10F5N3S/c16-11-5-6-13(12(17)7-11)22-14(24)23-21-8-9-1-3-10(4-2-9)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8+.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 359.32 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 17337728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).