[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea

C14H9F7N4S — CID 4042376

IUPAC[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIInChI=1S/C14H9F7N4S/c15-12(16,13(17,18)14(19,20)21)9-3-1-2-8-7(9)4-5-23-10(8)6-24-25-11(22)26/h1-6H,(H3,22,25,26)
InChIKeyIYJACKLHQZCAOV-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.69
Rot. Bonds4

About [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea

[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea (PubChem CID 4042376) has the molecular formula C14H9F7N4S and a molecular weight of 398.31 g/mol. Its IUPAC name is [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea
PubChem CID4042376
Molecular FormulaC14H9F7N4S
Molecular Weight398.31 g/mol
Exact Mass398.04
IUPAC Name[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIInChI=1S/C14H9F7N4S/c15-12(16,13(17,18)14(19,20)21)9-3-1-2-8-7(9)4-5-23-10(8)6-24-25-11(22)26/h1-6H,(H3,22,25,26)
InChIKeyIYJACKLHQZCAOV-UHFFFAOYSA-N
XLogP3.69
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.69
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea (CID 4042376) is [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea is NC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12.
What is the InChIKey of [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea?
The InChIKey is IYJACKLHQZCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N4S/c15-12(16,13(17,18)14(19,20)21)9-3-1-2-8-7(9)4-5-23-10(8)6-24-25-11(22)26/h1-6H,(H3,22,25,26).
What are the key properties of [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea?
[[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea has a molecular weight of 398.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinolin-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 4042376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).