1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea

C19H23Cl3N6S — CID 90077020

About 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea

1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 90077020) has the molecular formula C19H23Cl3N6S and a molecular weight of 473.86 g/mol. Its IUPAC name is 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea
• PubChem CID: 90077020
• Molecular Formula: C19H23Cl3N6S
• Molecular Weight: 473.86 g/mol
• Exact Mass: 472.08
• IUPAC Name: 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea
• SMILES: CCN1CC(Cl)CC(Nc2cc(C)nc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)C1
• InChI: InChI=1S/C19H23Cl3N6S/c1-3-28-9-12(20)7-14(10-28)24-17-6-11(2)23-18(26-17)27-19(29)25-13-4-5-15(21)16(22)8-13/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H3,23,24,25,26,27,29)
• InChIKey: FJPQIFHUXUNHHT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea?

The IUPAC name of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea (CID 90077020) is 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea.

What is the SMILES notation for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea?

The canonical SMILES for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea is CCN1CC(Cl)CC(Nc2cc(C)nc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)C1.

What is the InChIKey of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea?

The InChIKey is FJPQIFHUXUNHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl3N6S/c1-3-28-9-12(20)7-14(10-28)24-17-6-11(2)23-18(26-17)27-19(29)25-13-4-5-15(21)16(22)8-13/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H3,23,24,25,26,27,29).

What are the key properties of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea?

1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 473.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 90077020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).