1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C18H25N5OS — CID 133254636

About 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254636) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133254636
• Molecular Formula: C18H25N5OS
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.18
• IUPAC Name: 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: Cc1cc(N2CCCCC2C)nc(NC(=S)NCc2ccc(C)o2)n1
• InChI: InChI=1S/C18H25N5OS/c1-12-10-16(23-9-5-4-6-13(23)2)21-17(20-12)22-18(25)19-11-15-8-7-14(3)24-15/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,19,20,21,22,25)
• InChIKey: AFRSVAHLSJFYCK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 66.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133254636) is 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is Cc1cc(N2CCCCC2C)nc(NC(=S)NCc2ccc(C)o2)n1.

What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is AFRSVAHLSJFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12-10-16(23-9-5-4-6-13(23)2)21-17(20-12)22-18(25)19-11-15-8-7-14(3)24-15/h7-8,10,13H,4-6,9,11H2,1-3H3,(H2,19,20,21,22,25).

What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 359.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).