3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

C13H13FN4S — CID 162661480

IUPAC3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NN=Cc1nccc2cc(F)ccc12
InChIInChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-11-4-3-10(14)7-9(11)5-6-15-12/h3-8H,1-2H3,(H,17,19)
InChIKeyDMHFSJTVHZZSAN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.14
Rot. Bonds2

About 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea (PubChem CID 162661480) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
PubChem CID162661480
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NN=Cc1nccc2cc(F)ccc12
InChIInChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-11-4-3-10(14)7-9(11)5-6-15-12/h3-8H,1-2H3,(H,17,19)
InChIKeyDMHFSJTVHZZSAN-UHFFFAOYSA-N
XLogP2.14
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea (CID 162661480) is 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)NN=Cc1nccc2cc(F)ccc12.
What is the InChIKey of 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The InChIKey is DMHFSJTVHZZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-11-4-3-10(14)7-9(11)5-6-15-12/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea has a molecular weight of 276.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 162661480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).