3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

C10H12N4S — CID 3160833

IUPAC3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESC#CCCN(CCC#N)c1nnc(C)s1
InChIInChI=1S/C10H12N4S/c1-3-4-7-14(8-5-6-11)10-13-12-9(2)15-10/h1H,4-5,7-8H2,2H3
InChIKeyANJZIXNCVVPJFU-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.59
Rot. Bonds5

About 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (PubChem CID 3160833) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
PubChem CID3160833
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESC#CCCN(CCC#N)c1nnc(C)s1
InChIInChI=1S/C10H12N4S/c1-3-4-7-14(8-5-6-11)10-13-12-9(2)15-10/h1H,4-5,7-8H2,2H3
InChIKeyANJZIXNCVVPJFU-UHFFFAOYSA-N
XLogP1.59
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (CID 3160833) is 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is C#CCCN(CCC#N)c1nnc(C)s1.
What is the InChIKey of 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The InChIKey is ANJZIXNCVVPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-3-4-7-14(8-5-6-11)10-13-12-9(2)15-10/h1H,4-5,7-8H2,2H3.
What are the key properties of 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile has a molecular weight of 220.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-ynyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 3160833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).