(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea

C27H31N7O2S — CID 17091109

About (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea

(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17091109) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
• PubChem CID: 17091109
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
• SMILES: COc1ccc(N2CCN(/C(=N\C(=S)Nc3ccc(C(C)=O)cc3)Nc3nc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C27H31N7O2S/c1-18-17-19(2)29-25(28-18)31-26(32-27(37)30-22-7-5-21(6-8-22)20(3)35)34-15-13-33(14-16-34)23-9-11-24(36-4)12-10-23/h5-12,17H,13-16H2,1-4H3,(H2,28,29,30,31,32,37)
• InChIKey: JRPWLXVDTVBMLG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea?

The IUPAC name of (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea (CID 17091109) is (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea.

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

The canonical SMILES for (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea is COc1ccc(N2CCN(/C(=N\C(=S)Nc3ccc(C(C)=O)cc3)Nc3nc(C)cc(C)n3)CC2)cc1.

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

The InChIKey is JRPWLXVDTVBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-18-17-19(2)29-25(28-18)31-26(32-27(37)30-22-7-5-21(6-8-22)20(3)35)34-15-13-33(14-16-34)23-9-11-24(36-4)12-10-23/h5-12,17H,13-16H2,1-4H3,(H2,28,29,30,31,32,37).

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

(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 517.66 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17091109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).