(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea

C26H31N7O2S — CID 17090802

About (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea

(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea (PubChem CID 17090802) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
• PubChem CID: 17090802
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
• SMILES: COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccccc3)CC2)c(OC)c1
• InChI: InChI=1S/C26H31N7O2S/c1-18-16-19(2)28-24(27-18)30-25(33-14-12-32(13-15-33)20-8-6-5-7-9-20)31-26(36)29-22-11-10-21(34-3)17-23(22)35-4/h5-11,16-17H,12-15H2,1-4H3,(H2,27,28,29,30,31,36)
• InChIKey: SCCLAQSMROAPAM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea?

The IUPAC name of (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea (CID 17090802) is (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea.

What is the SMILES notation for (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea?

The canonical SMILES for (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea is COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccccc3)CC2)c(OC)c1.

What is the InChIKey of (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea?

The InChIKey is SCCLAQSMROAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-18-16-19(2)28-24(27-18)30-25(33-14-12-32(13-15-33)20-8-6-5-7-9-20)31-26(36)29-22-11-10-21(34-3)17-23(22)35-4/h5-11,16-17H,12-15H2,1-4H3,(H2,27,28,29,30,31,36).

What are the key properties of (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea?

(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea has a molecular weight of 505.65 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea is sourced from PubChem (CID 17090802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).