3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile

C8H12N4S — CID 65209770

IUPAC3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile
SMILESCc1nnc(N(C)C(C)CC#N)s1
InChIInChI=1S/C8H12N4S/c1-6(4-5-9)12(3)8-11-10-7(2)13-8/h6H,4H2,1-3H3
InChIKeyMSVSHGJUUQTGOY-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.58
Rot. Bonds3

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

3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile (PubChem CID 65209770) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile
PubChem CID65209770
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile
SMILESCc1nnc(N(C)C(C)CC#N)s1
InChIInChI=1S/C8H12N4S/c1-6(4-5-9)12(3)8-11-10-7(2)13-8/h6H,4H2,1-3H3
InChIKeyMSVSHGJUUQTGOY-UHFFFAOYSA-N
XLogP1.58
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile?
The IUPAC name of 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile (CID 65209770) is 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile?
The canonical SMILES for 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile is Cc1nnc(N(C)C(C)CC#N)s1.
What is the InChIKey of 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile?
The InChIKey is MSVSHGJUUQTGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-6(4-5-9)12(3)8-11-10-7(2)13-8/h6H,4H2,1-3H3.
What are the key properties of 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile?
3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile has a molecular weight of 196.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanenitrile is sourced from PubChem (CID 65209770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).