1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

C24H32ClN5OS — CID 100787411

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100787411) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• PubChem CID: 100787411
• Molecular Formula: C24H32ClN5OS
• Molecular Weight: 474.07 g/mol
• Exact Mass: 473.20
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• SMILES: COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1
• InChI: InChI=1S/C24H32ClN5OS/c1-17-8-3-6-13-30(17)20-15-21(31-2)28-22(27-20)29-23(32)26-16-24(11-4-5-12-24)18-9-7-10-19(25)14-18/h7,9-10,14-15,17H,3-6,8,11-13,16H2,1-2H3,(H2,26,27,28,29,32)/t17-/m0/s1
• InChIKey: CLNUWTWBVDLDGC-KRWDZBQOSA-N
• XLogP: 5.32
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.07
LogP ≤ 5	5.32
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-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100787411) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCC2)n1.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The InChIKey is CLNUWTWBVDLDGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-17-8-3-6-13-30(17)20-15-21(31-2)28-22(27-20)29-23(32)26-16-24(11-4-5-12-24)18-9-7-10-19(25)14-18/h7,9-10,14-15,17H,3-6,8,11-13,16H2,1-2H3,(H2,26,27,28,29,32)/t17-/m0/s1.

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 474.07 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100787411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).