(E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C13H15N5S2 — CID 8811664

About (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811664) has the molecular formula C13H15N5S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8811664
• Molecular Formula: C13H15N5S2
• Molecular Weight: 305.43 g/mol
• Exact Mass: 305.08
• IUPAC Name: (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1csc(/C(C#N)=C/Nc2nnc(CC(C)C)s2)n1
• InChI: InChI=1S/C13H15N5S2/c1-8(2)4-11-17-18-13(20-11)15-6-10(5-14)12-16-9(3)7-19-12/h6-8H,4H2,1-3H3,(H,15,18)/b10-6+
• InChIKey: HLALDUMFQGWGGU-UXBLZVDNSA-N
• XLogP: 3.48
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.43
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811664) is (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2nnc(CC(C)C)s2)n1.

What is the InChIKey of (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is HLALDUMFQGWGGU-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H15N5S2/c1-8(2)4-11-17-18-13(20-11)15-6-10(5-14)12-16-9(3)7-19-12/h6-8H,4H2,1-3H3,(H,15,18)/b10-6+.

What are the key properties of (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 305.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).