N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine

C7H11N3S — CID 123621328

IUPACN-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine
SMILESC/N=C(\C)CCc1ncns1
InChIInChI=1S/C7H11N3S/c1-6(8-2)3-4-7-9-5-10-11-7/h5H,3-4H2,1-2H3/b8-6+
InChIKeyGEZSXRWPMQTUQK-SOFGYWHQSA-N
MW169.25 g/mol
LogP1.56
Rot. Bonds3

About N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine

N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine (PubChem CID 123621328) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine.

Molecular Properties

Compound NameN-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine
PubChem CID123621328
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine
SMILESC/N=C(\C)CCc1ncns1
InChIInChI=1S/C7H11N3S/c1-6(8-2)3-4-7-9-5-10-11-7/h5H,3-4H2,1-2H3/b8-6+
InChIKeyGEZSXRWPMQTUQK-SOFGYWHQSA-N
XLogP1.56
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.56
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-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine?
The IUPAC name of N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine (CID 123621328) is N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine.
What is the SMILES notation for N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine?
The canonical SMILES for N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine is C/N=C(\C)CCc1ncns1.
What is the InChIKey of N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine?
The InChIKey is GEZSXRWPMQTUQK-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11N3S/c1-6(8-2)3-4-7-9-5-10-11-7/h5H,3-4H2,1-2H3/b8-6+.
What are the key properties of N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine?
N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine has a molecular weight of 169.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine is sourced from PubChem (CID 123621328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).