3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile

C9H14N4S — CID 65209711

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCc1nnc(N(CCC#N)C(C)C)s1
InChIInChI=1S/C9H14N4S/c1-7(2)13(6-4-5-10)9-12-11-8(3)14-9/h7H,4,6H2,1-3H3
InChIKeyWVGKBBDDMUVIKA-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.98
Rot. Bonds4

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile

3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile (PubChem CID 65209711) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile
PubChem CID65209711
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCc1nnc(N(CCC#N)C(C)C)s1
InChIInChI=1S/C9H14N4S/c1-7(2)13(6-4-5-10)9-12-11-8(3)14-9/h7H,4,6H2,1-3H3
InChIKeyWVGKBBDDMUVIKA-UHFFFAOYSA-N
XLogP1.98
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile (CID 65209711) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile is Cc1nnc(N(CCC#N)C(C)C)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is WVGKBBDDMUVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-7(2)13(6-4-5-10)9-12-11-8(3)14-9/h7H,4,6H2,1-3H3.
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 210.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 65209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).