N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C18H28N4O2S2 — CID 119570208

About N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 119570208) has the molecular formula C18H28N4O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 119570208
• Molecular Formula: C18H28N4O2S2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.17
• IUPAC Name: N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: CCC(CC)(CN)NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C18H28N4O2S2/c1-6-18(7-2,9-19)22-15(23)12(5)25-8-13-20-16(24)14-10(3)11(4)26-17(14)21-13/h12H,6-9,19H2,1-5H3,(H,22,23)(H,20,21,24)
• InChIKey: LVLQJXDQJAZUHW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 119570208) is N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CCC(CC)(CN)NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.

What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is LVLQJXDQJAZUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S2/c1-6-18(7-2,9-19)22-15(23)12(5)25-8-13-20-16(24)14-10(3)11(4)26-17(14)21-13/h12H,6-9,19H2,1-5H3,(H,22,23)(H,20,21,24).

What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 396.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 119570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).