[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea

C8H7F3N4OS — CID 4002121

IUPAC[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N4OS/c9-8(10,11)16-6-2-1-5(13-4-6)3-14-15-7(12)17/h1-4H,(H3,12,15,17)
InChIKeyIJVCUZQRAIKSLE-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.15
Rot. Bonds3

About [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea

[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea (PubChem CID 4002121) has the molecular formula C8H7F3N4OS and a molecular weight of 264.23 g/mol. Its IUPAC name is [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
PubChem CID4002121
Molecular FormulaC8H7F3N4OS
Molecular Weight264.23 g/mol
Exact Mass264.03
IUPAC Name[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N4OS/c9-8(10,11)16-6-2-1-5(13-4-6)3-14-15-7(12)17/h1-4H,(H3,12,15,17)
InChIKeyIJVCUZQRAIKSLE-UHFFFAOYSA-N
XLogP1.15
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate
CID 4551327
[(E)-[5-(methylamino)-2-pyridinyl]methylideneamino]thiourea
CID 10219945
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
N-[6-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]acetamide
CID 10399269
[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535159
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
CID 50936105
CID 50936105
hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
CID 50909656
5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
CID 115488112
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899

Frequently Asked Questions

What is the IUPAC name of [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea?
The IUPAC name of [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea (CID 4002121) is [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea?
The canonical SMILES for [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(OC(F)(F)F)cn1.
What is the InChIKey of [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea?
The InChIKey is IJVCUZQRAIKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4OS/c9-8(10,11)16-6-2-1-5(13-4-6)3-14-15-7(12)17/h1-4H,(H3,12,15,17).
What are the key properties of [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea?
[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea has a molecular weight of 264.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea is sourced from PubChem (CID 4002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).