1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C15H10F5N3S — CID 7934459

IUPAC1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(F)c1/C=N\NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F5N3S/c16-11-5-3-6-12(17)9(11)8-21-23-14(24)22-13-7-2-1-4-10(13)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8-
InChIKeyIDHDXXGOIULLGB-WNFQYIGGSA-N
MW359.32 g/mol
LogP4.30
Rot. Bonds3

About 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7934459) has the molecular formula C15H10F5N3S and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7934459
Molecular FormulaC15H10F5N3S
Molecular Weight359.32 g/mol
Exact Mass359.05
IUPAC Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(F)c1/C=N\NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F5N3S/c16-11-5-3-6-12(17)9(11)8-21-23-14(24)22-13-7-2-1-4-10(13)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8-
InChIKeyIDHDXXGOIULLGB-WNFQYIGGSA-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-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7934459) is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is Fc1cccc(F)c1/C=N\NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IDHDXXGOIULLGB-WNFQYIGGSA-N. The full InChI is InChI=1S/C15H10F5N3S/c16-11-5-3-6-12(17)9(11)8-21-23-14(24)22-13-7-2-1-4-10(13)15(18,19)20/h1-8H,(H2,22,23,24)/b21-8-.
What are the key properties of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]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-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7934459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).