[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea

C12H11N5O3S — CID 3390537

IUPAC[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea
SMILESCOc1cc([N+](=O)[O-])c2nc(C=NNC(N)=S)ccc2c1
InChIInChI=1S/C12H11N5O3S/c1-20-9-4-7-2-3-8(6-14-16-12(13)21)15-11(7)10(5-9)17(18)19/h2-6H,1H3,(H3,13,16,21)
InChIKeyAPLLVNZIAHRDGI-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.32
Rot. Bonds4

About [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea

[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea (PubChem CID 3390537) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea
PubChem CID3390537
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea
SMILESCOc1cc([N+](=O)[O-])c2nc(C=NNC(N)=S)ccc2c1
InChIInChI=1S/C12H11N5O3S/c1-20-9-4-7-2-3-8(6-14-16-12(13)21)15-11(7)10(5-9)17(18)19/h2-6H,1H3,(H3,13,16,21)
InChIKeyAPLLVNZIAHRDGI-UHFFFAOYSA-N
XLogP1.32
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea?
The IUPAC name of [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea (CID 3390537) is [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea is COc1cc([N+](=O)[O-])c2nc(C=NNC(N)=S)ccc2c1.
What is the InChIKey of [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea?
The InChIKey is APLLVNZIAHRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-20-9-4-7-2-3-8(6-14-16-12(13)21)15-11(7)10(5-9)17(18)19/h2-6H,1H3,(H3,13,16,21).
What are the key properties of [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea?
[(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea has a molecular weight of 305.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 3390537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).