[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea

C12H9F3N4S — CID 3606315

IUPAC[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)9-3-1-2-8-7(9)4-5-17-10(8)6-18-19-11(16)20/h1-6H,(H3,16,19,20)
InChIKeyLVZDIKXEFVVOAF-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.42
Rot. Bonds2

About [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea

[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea (PubChem CID 3606315) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
PubChem CID3606315
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)9-3-1-2-8-7(9)4-5-17-10(8)6-18-19-11(16)20/h1-6H,(H3,16,19,20)
InChIKeyLVZDIKXEFVVOAF-UHFFFAOYSA-N
XLogP2.42
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.42
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

1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid
CID 71357327
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
[(3-amino-4-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3035749
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
CID 168536237
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
CID 10879206
5-(trifluoromethyl)naphthalen-1-ol
CID 90487530
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871

Frequently Asked Questions

What is the IUPAC name of [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea (CID 3606315) is [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea is NC(=S)NN=Cc1nccc2c(C(F)(F)F)cccc12.
What is the InChIKey of [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea?
The InChIKey is LVZDIKXEFVVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c13-12(14,15)9-3-1-2-8-7(9)4-5-17-10(8)6-18-19-11(16)20/h1-6H,(H3,16,19,20).
What are the key properties of [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea?
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea has a molecular weight of 298.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 3606315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).