N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine

C14H17N3S — CID 23768279

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine
SMILESCCCCc1nnc(N=Cc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3S/c1-3-4-5-13-16-17-14(18-13)15-10-12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3
InChIKeyLQGDWWOSMOMFCC-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.94
Rot. Bonds5

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine

N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine (PubChem CID 23768279) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine
PubChem CID23768279
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine
SMILESCCCCc1nnc(N=Cc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3S/c1-3-4-5-13-16-17-14(18-13)15-10-12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3
InChIKeyLQGDWWOSMOMFCC-UHFFFAOYSA-N
XLogP3.94
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine (CID 23768279) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine is CCCCc1nnc(N=Cc2ccc(C)cc2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine?
The InChIKey is LQGDWWOSMOMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-4-5-13-16-17-14(18-13)15-10-12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3.
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine has a molecular weight of 259.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)methanimine is sourced from PubChem (CID 23768279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).