[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea

C15H14N6S — CID 58896745

IUPAC[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea
SMILESCn1cncc1-c1cc(/C=N/NC(N)=S)c2ccccc2n1
InChIInChI=1S/C15H14N6S/c1-21-9-17-8-14(21)13-6-10(7-18-20-15(16)22)11-4-2-3-5-12(11)19-13/h2-9H,1H3,(H3,16,20,22)/b18-7+
InChIKeyGQJSITYOPOKBPH-CNHKJKLMSA-N
MW310.39 g/mol
LogP1.80
Rot. Bonds3

About [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea

[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea (PubChem CID 58896745) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea
PubChem CID58896745
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea
SMILESCn1cncc1-c1cc(/C=N/NC(N)=S)c2ccccc2n1
InChIInChI=1S/C15H14N6S/c1-21-9-17-8-14(21)13-6-10(7-18-20-15(16)22)11-4-2-3-5-12(11)19-13/h2-9H,1H3,(H3,16,20,22)/b18-7+
InChIKeyGQJSITYOPOKBPH-CNHKJKLMSA-N
XLogP1.80
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea (CID 58896745) is [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea is Cn1cncc1-c1cc(/C=N/NC(N)=S)c2ccccc2n1.
What is the InChIKey of [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea?
The InChIKey is GQJSITYOPOKBPH-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H14N6S/c1-21-9-17-8-14(21)13-6-10(7-18-20-15(16)22)11-4-2-3-5-12(11)19-13/h2-9H,1H3,(H3,16,20,22)/b18-7+.
What are the key properties of [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea?
[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea has a molecular weight of 310.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 58896745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).