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

C22H24ClN5OS — CID 100779740

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

1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 100779740) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• PubChem CID: 100779740
• Molecular Formula: C22H24ClN5OS
• Molecular Weight: 441.99 g/mol
• Exact Mass: 441.14
• IUPAC Name: 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• SMILES: C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1
• InChI: InChI=1S/C22H24ClN5OS/c1-15-6-5-11-28(14-15)20-12-19(23)25-21(26-20)27-22(30)24-13-17-9-10-18(29-17)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H2,24,25,26,27,30)/t15-/m0/s1
• InChIKey: LQTOKPYGOOWZTB-HNNXBMFYSA-N
• XLogP: 5.11
• TPSA: 66.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.99
LogP ≤ 5	5.11
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-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

The IUPAC name of 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 100779740) is 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

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

The canonical SMILES for 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1.

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

The InChIKey is LQTOKPYGOOWZTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-15-6-5-11-28(14-15)20-12-19(23)25-21(26-20)27-22(30)24-13-17-9-10-18(29-17)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H2,24,25,26,27,30)/t15-/m0/s1.

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

1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 441.99 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).