1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea

C13H15N5S — CID 162665734

IUPAC1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1nccc2c(NC)cccc12
InChIInChI=1S/C13H15N5S/c1-14-11-5-3-4-9-10(11)6-7-16-12(9)8-17-18-13(19)15-2/h3-8,14H,1-2H3,(H2,15,18,19)
InChIKeyBSGCUASJXKFHPZ-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.70
Rot. Bonds3

About 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea

1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea (PubChem CID 162665734) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea
PubChem CID162665734
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1nccc2c(NC)cccc12
InChIInChI=1S/C13H15N5S/c1-14-11-5-3-4-9-10(11)6-7-16-12(9)8-17-18-13(19)15-2/h3-8,14H,1-2H3,(H2,15,18,19)
InChIKeyBSGCUASJXKFHPZ-UHFFFAOYSA-N
XLogP1.70
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea (CID 162665734) is 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea is CNC(=S)NN=Cc1nccc2c(NC)cccc12.
What is the InChIKey of 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea?
The InChIKey is BSGCUASJXKFHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-14-11-5-3-4-9-10(11)6-7-16-12(9)8-17-18-13(19)15-2/h3-8,14H,1-2H3,(H2,15,18,19).
What are the key properties of 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea?
1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea has a molecular weight of 273.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-(methylamino)isoquinolin-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 162665734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).