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

C27H33N7S — CID 17090337

IUPAC(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(C)c2)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H33N7S/c1-19-10-11-24(16-20(19)2)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-14-12-33(13-15-34)18-23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyINKIKWZDJPDBOJ-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-(3,4-dimethylphenyl)thiourea

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 17090337) 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-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
PubChem CID17090337
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-(3,4-dimethylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(C)c2)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H33N7S/c1-19-10-11-24(16-20(19)2)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-14-12-33(13-15-34)18-23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31,32,35)
InChIKeyINKIKWZDJPDBOJ-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-(3,5-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-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
CID 17090352
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-chloro-4-methylphenyl)thiourea
CID 17090341
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090681
(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
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899
(3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17078576
(1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
CID 21383449
(3Z)-1-(2,4-dimethoxyphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-phenylpiperazin-1-yl)methylidene]thiourea
CID 17090802
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
CID 21383528

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea (CID 17090337) is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(C)c2)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is INKIKWZDJPDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/c1-19-10-11-24(16-20(19)2)30-27(35)32-26(31-25-28-21(3)17-22(4)29-25)34-14-12-33(13-15-34)18-23-8-6-5-7-9-23/h5-11,16-17H,12-15,18H2,1-4H3,(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-(3,4-dimethylphenyl)thiourea?
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-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-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 17090337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).