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

C27H33N7S — CID 17090352

IUPAC(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H33N7S/c1-19-9-8-12-24(22(19)4)30-27(35)32-26(31-25-28-20(2)17-21(3)29-25)34-15-13-33(14-16-34)18-23-10-6-5-7-11-23/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyHVYKSZLERYRDFF-UHFFFAOYSA-N
MW487.68 g/mol
LogP4.69
Rot. Bonds4

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

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 17090352) has the molecular formula C27H33N7S and a molecular weight of 487.68 g/mol. Its IUPAC name is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
PubChem CID17090352
Molecular FormulaC27H33N7S
Molecular Weight487.68 g/mol
Exact Mass487.25
IUPAC Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H33N7S/c1-19-9-8-12-24(22(19)4)30-27(35)32-26(31-25-28-20(2)17-21(3)29-25)34-15-13-33(14-16-34)18-23-10-6-5-7-11-23/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyHVYKSZLERYRDFF-UHFFFAOYSA-N
XLogP4.69
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090896
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
CID 17090337
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
CID 17090341
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17090336
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17090354
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17078580
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
CID 17078593
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methylphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 21383474
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-cyclopropylthiourea
CID 17090902

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (CID 17090352) is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is HVYKSZLERYRDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/c1-19-9-8-12-24(22(19)4)30-27(35)32-26(31-25-28-20(2)17-21(3)29-25)34-15-13-33(14-16-34)18-23-10-6-5-7-11-23/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31,32,35).
What are the key properties of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 487.68 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 17090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).