[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea

C14H11F3N4S — CID 168536237

IUPAC[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)11-5-6-19-12(7-11)10-3-1-9(2-4-10)8-20-21-13(18)22/h1-8H,(H3,18,21,22)
InChIKeyAFMZQGSOISGVHQ-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.93
Rot. Bonds3

About [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea

[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea (PubChem CID 168536237) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
PubChem CID168536237
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)11-5-6-19-12(7-11)10-3-1-9(2-4-10)8-20-21-13(18)22/h1-8H,(H3,18,21,22)
InChIKeyAFMZQGSOISGVHQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazine
CID 168531320
[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
CID 168535993
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
4-methyl-1-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]imidazol-2-amine
CID 168631069
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
CID 168535926
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536005
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
2-[4-(chloromethyl)phenyl]-4-(trifluoromethyl)pyridine;hydrochloride
CID 176896090

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea (CID 168536237) is [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea?
The InChIKey is AFMZQGSOISGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S/c15-14(16,17)11-5-6-19-12(7-11)10-3-1-9(2-4-10)8-20-21-13(18)22/h1-8H,(H3,18,21,22).
What are the key properties of [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea?
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea has a molecular weight of 324.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).