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

C25H28ClN7OS — CID 17091092

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

(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17091092) has the molecular formula C25H28ClN7OS and a molecular weight of 510.07 g/mol. Its IUPAC name is (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
• PubChem CID: 17091092
• Molecular Formula: C25H28ClN7OS
• Molecular Weight: 510.07 g/mol
• Exact Mass: 509.18
• IUPAC Name: (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
• SMILES: COc1ccc(N2CCN(/C(=N\C(=S)Nc3ccccc3Cl)Nc3nc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C25H28ClN7OS/c1-17-16-18(2)28-23(27-17)30-24(31-25(35)29-22-7-5-4-6-21(22)26)33-14-12-32(13-15-33)19-8-10-20(34-3)11-9-19/h4-11,16H,12-15H2,1-3H3,(H2,27,28,29,30,31,35)
• InChIKey: IWYAQJLNGJLRKG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.07
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea (CID 17091092) is (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea.

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

The canonical SMILES for (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea is COc1ccc(N2CCN(/C(=N\C(=S)Nc3ccccc3Cl)Nc3nc(C)cc(C)n3)CC2)cc1.

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

The InChIKey is IWYAQJLNGJLRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7OS/c1-17-16-18(2)28-23(27-17)30-24(31-25(35)29-22-7-5-4-6-21(22)26)33-14-12-32(13-15-33)19-8-10-20(34-3)11-9-19/h4-11,16H,12-15H2,1-3H3,(H2,27,28,29,30,31,35).

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

(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 510.07 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17091092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).