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

C19H24ClN5OS — CID 125047082

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

1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 125047082) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• PubChem CID: 125047082
• Molecular Formula: C19H24ClN5OS
• Molecular Weight: 405.96 g/mol
• Exact Mass: 405.14
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
• SMILES: COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1
• InChI: InChI=1S/C19H24ClN5OS/c1-13-6-5-9-25(12-13)16-10-17(26-2)23-18(22-16)24-19(27)21-11-14-7-3-4-8-15(14)20/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H2,21,22,23,24,27)/t13-/m0/s1
• InChIKey: XHETUSSAFCVVFF-ZDUSSCGKSA-N
• XLogP: 3.86
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.96
LogP ≤ 5	3.86
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-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 125047082) is 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2Cl)n1.

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

The InChIKey is XHETUSSAFCVVFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24ClN5OS/c1-13-6-5-9-25(12-13)16-10-17(26-2)23-18(22-16)24-19(27)21-11-14-7-3-4-8-15(14)20/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H2,21,22,23,24,27)/t13-/m0/s1.

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

1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 405.96 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125047082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).