(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea

C27H33N7S — CID 17090336

IUPAC(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H33N7S/c1-19-14-20(2)16-24(15-19)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-12-10-33(11-13-34)18-23-8-6-5-7-9-23/h5-9,14-17H,10-13,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyCTJOLMHTODMWGY-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-(3,5-dimethylphenyl)thiourea

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 17090336) 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-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
PubChem CID17090336
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-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H33N7S/c1-19-14-20(2)16-24(15-19)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-12-10-33(11-13-34)18-23-8-6-5-7-9-23/h5-9,14-17H,10-13,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyCTJOLMHTODMWGY-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-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-chloro-4-fluorophenyl)thiourea
CID 17090354
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090352
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17078515
(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17090991
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090681
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea (CID 17090336) is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is CTJOLMHTODMWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/c1-19-14-20(2)16-24(15-19)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-12-10-33(11-13-34)18-23-8-6-5-7-9-23/h5-9,14-17H,10-13,18H2,1-4H3,(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-(3,5-dimethylphenyl)thiourea?
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-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-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).