1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea

C12H12N4S — CID 154693211

IUPAC1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nccc2ccccc12
InChIInChI=1S/C12H12N4S/c1-13-12(17)16-15-8-11-10-5-3-2-4-9(10)6-7-14-11/h2-8H,1H3,(H2,13,16,17)/b15-8+
InChIKeyRMZZYSNANGKGSD-OVCLIPMQSA-N
MW244.32 g/mol
LogP1.66
Rot. Bonds2

About 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea

1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea (PubChem CID 154693211) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea
PubChem CID154693211
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nccc2ccccc12
InChIInChI=1S/C12H12N4S/c1-13-12(17)16-15-8-11-10-5-3-2-4-9(10)6-7-14-11/h2-8H,1H3,(H2,13,16,17)/b15-8+
InChIKeyRMZZYSNANGKGSD-OVCLIPMQSA-N
XLogP1.66
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea (CID 154693211) is 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1nccc2ccccc12.
What is the InChIKey of 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea?
The InChIKey is RMZZYSNANGKGSD-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H12N4S/c1-13-12(17)16-15-8-11-10-5-3-2-4-9(10)6-7-14-11/h2-8H,1H3,(H2,13,16,17)/b15-8+.
What are the key properties of 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea?
1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea has a molecular weight of 244.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-isoquinolin-1-ylmethylideneamino]-3-methylthiourea is sourced from PubChem (CID 154693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).