N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

C16H19N3OS2 — CID 78762956

About N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (PubChem CID 78762956) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
• PubChem CID: 78762956
• Molecular Formula: C16H19N3OS2
• Molecular Weight: 333.48 g/mol
• Exact Mass: 333.10
• IUPAC Name: N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
• SMILES: CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N3OS2/c1-9(14(20)19-10-6-7-10)21-15-13-11-4-2-3-5-12(11)22-16(13)18-8-17-15/h8-10H,2-7H2,1H3,(H,19,20)
• InChIKey: IDFFYHYTGCXDCY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?

The IUPAC name of N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (CID 78762956) is N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

What is the SMILES notation for N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?

The canonical SMILES for N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is CC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?

The InChIKey is IDFFYHYTGCXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-9(14(20)19-10-6-7-10)21-15-13-11-4-2-3-5-12(11)22-16(13)18-8-17-15/h8-10H,2-7H2,1H3,(H,19,20).

What are the key properties of N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?

N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide has a molecular weight of 333.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is sourced from PubChem (CID 78762956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).