1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C25H32N4OS — CID 100717504

About 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100717504) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• PubChem CID: 100717504
• Molecular Formula: C25H32N4OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.23
• IUPAC Name: 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• SMILES: C[C@@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3cccc(N4CCCC4=O)c3)cc2)C1
• InChI: InChI=1S/C25H32N4OS/c1-18-6-4-14-28(17-18)22-12-10-20(11-13-22)19(2)26-25(31)27-21-7-3-8-23(16-21)29-15-5-9-24(29)30/h3,7-8,10-13,16,18-19H,4-6,9,14-15,17H2,1-2H3,(H2,26,27,31)/t18-,19+/m1/s1
• InChIKey: DWIPCJOVSVZERK-MOPGFXCFSA-N
• XLogP: 5.10
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The IUPAC name of 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100717504) is 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

What is the SMILES notation for 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The canonical SMILES for 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is C[C@@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3cccc(N4CCCC4=O)c3)cc2)C1.

What is the InChIKey of 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The InChIKey is DWIPCJOVSVZERK-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-18-6-4-14-28(17-18)22-12-10-20(11-13-22)19(2)26-25(31)27-21-7-3-8-23(16-21)29-15-5-9-24(29)30/h3,7-8,10-13,16,18-19H,4-6,9,14-15,17H2,1-2H3,(H2,26,27,31)/t18-,19+/m1/s1.

What are the key properties of 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 436.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).