[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea

C11H11N5S — CID 3034621

IUPAC[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(N)cccc12
InChIInChI=1S/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17)
InChIKeyMLTULNASULCZLR-UHFFFAOYSA-N
MW245.31 g/mol
LogP0.98
Rot. Bonds2

About [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea

[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea (PubChem CID 3034621) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea
PubChem CID3034621
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccc2c(N)cccc12
InChIInChI=1S/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17)
InChIKeyMLTULNASULCZLR-UHFFFAOYSA-N
XLogP0.98
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea?
The IUPAC name of [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea (CID 3034621) is [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea is NC(=S)NN=Cc1nccc2c(N)cccc12.
What is the InChIKey of [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea?
The InChIKey is MLTULNASULCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17).
What are the key properties of [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea?
[(5-aminoisoquinolin-1-yl)methylideneamino]thiourea has a molecular weight of 245.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-aminoisoquinolin-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 3034621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).