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

C24H33ClN6S — CID 100781546

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

1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100781546) has the molecular formula C24H33ClN6S and a molecular weight of 473.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100781546
• Molecular Formula: C24H33ClN6S
• Molecular Weight: 473.09 g/mol
• Exact Mass: 472.22
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1
• InChI: InChI=1S/C24H33ClN6S/c1-17-9-12-30(13-10-17)21-14-22(31-11-3-4-18(2)16-31)28-23(27-21)29-24(32)26-15-19-5-7-20(25)8-6-19/h5-8,14,17-18H,3-4,9-13,15-16H2,1-2H3,(H2,26,27,28,29,32)/t18-/m1/s1
• InChIKey: GZVYNXBDSSSTMM-GOSISDBHSA-N
• XLogP: 5.09
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.09
LogP ≤ 5	5.09
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-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100781546) is 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)CC1.

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

The InChIKey is GZVYNXBDSSSTMM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33ClN6S/c1-17-9-12-30(13-10-17)21-14-22(31-11-3-4-18(2)16-31)28-23(27-21)29-24(32)26-15-19-5-7-20(25)8-6-19/h5-8,14,17-18H,3-4,9-13,15-16H2,1-2H3,(H2,26,27,28,29,32)/t18-/m1/s1.

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

1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 473.09 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100781546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).