1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide

C14H13IN2S — CID 163700028

IUPAC1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide
SMILESCc1ccc(-c2nc[n+](C)c3ccccc23)s1.[I-]
InChIInChI=1S/C14H13N2S.HI/c1-10-7-8-13(17-10)14-11-5-3-4-6-12(11)16(2)9-15-14;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyKAFDWMSIFTUEGN-UHFFFAOYSA-M
MW368.24 g/mol
LogP0.10
Rot. Bonds1

About 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide

1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide (PubChem CID 163700028) has the molecular formula C14H13IN2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide
PubChem CID163700028
Molecular FormulaC14H13IN2S
Molecular Weight368.24 g/mol
Exact Mass367.98
IUPAC Name1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide
SMILESCc1ccc(-c2nc[n+](C)c3ccccc23)s1.[I-]
InChIInChI=1S/C14H13N2S.HI/c1-10-7-8-13(17-10)14-11-5-3-4-6-12(11)16(2)9-15-14;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyKAFDWMSIFTUEGN-UHFFFAOYSA-M
XLogP0.10
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide?
The IUPAC name of 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide (CID 163700028) is 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide?
The canonical SMILES for 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide is Cc1ccc(-c2nc[n+](C)c3ccccc23)s1.[I-].
What is the InChIKey of 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide?
The InChIKey is KAFDWMSIFTUEGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N2S.HI/c1-10-7-8-13(17-10)14-11-5-3-4-6-12(11)16(2)9-15-14;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide?
1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide has a molecular weight of 368.24 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-methylthiophen-2-yl)quinazolin-1-ium iodide is sourced from PubChem (CID 163700028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).