1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C30H31ClN6OS — CID 133254700

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254700) has the molecular formula C30H31ClN6OS and a molecular weight of 559.14 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133254700
• Molecular Formula: C30H31ClN6OS
• Molecular Weight: 559.14 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
• InChI: InChI=1S/C30H31ClN6OS/c1-20-5-4-14-36(17-20)27-15-28(37-18-22-6-2-3-7-23(22)19-37)34-29(33-27)35-30(39)32-16-25-12-13-26(38-25)21-8-10-24(31)11-9-21/h2-3,6-13,15,20H,4-5,14,16-19H2,1H3,(H2,32,33,34,35,39)
• InChIKey: BZNHOCRDXQPIFS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 69.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133254700) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.

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

The InChIKey is BZNHOCRDXQPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6OS/c1-20-5-4-14-36(17-20)27-15-28(37-18-22-6-2-3-7-23(22)19-37)34-29(33-27)35-30(39)32-16-25-12-13-26(38-25)21-8-10-24(31)11-9-21/h2-3,6-13,15,20H,4-5,14,16-19H2,1H3,(H2,32,33,34,35,39).

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

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 559.14 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).