2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C13H18N6O2S2 — CID 135511540

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 135511540) has the molecular formula C13H18N6O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 135511540
• Molecular Formula: C13H18N6O2S2
• Molecular Weight: 354.46 g/mol
• Exact Mass: 354.09
• IUPAC Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CCCc1nnc(NC(=O)C(CC)Sc2nc(N)cc(=O)[nH]2)s1
• InChI: InChI=1S/C13H18N6O2S2/c1-3-5-10-18-19-13(23-10)17-11(21)7(4-2)22-12-15-8(14)6-9(20)16-12/h6-7H,3-5H2,1-2H3,(H,17,19,21)(H3,14,15,16,20)
• InChIKey: GYAFLOAINSZAOO-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 135511540) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)C(CC)Sc2nc(N)cc(=O)[nH]2)s1.

What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is GYAFLOAINSZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S2/c1-3-5-10-18-19-13(23-10)17-11(21)7(4-2)22-12-15-8(14)6-9(20)16-12/h6-7H,3-5H2,1-2H3,(H,17,19,21)(H3,14,15,16,20).

What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 354.46 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 135511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).