ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate

C24H33N7O5S — CID 21383528

IUPACethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C(=S)Nc2cc(OC)c(OC)c(OC)c2)Nc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C24H33N7O5S/c1-7-36-24(32)31-10-8-30(9-11-31)22(28-21-25-15(2)12-16(3)26-21)29-23(37)27-17-13-18(33-4)20(35-6)19(14-17)34-5/h12-14H,7-11H2,1-6H3,(H2,25,26,27,28,29,37)
InChIKeyOZYKRDWPBRFIBP-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 21383528) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID21383528
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Nameethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C(=S)Nc2cc(OC)c(OC)c(OC)c2)Nc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C24H33N7O5S/c1-7-36-24(32)31-10-8-30(9-11-31)22(28-21-25-15(2)12-16(3)26-21)29-23(37)27-17-13-18(33-4)20(35-6)19(14-17)34-5/h12-14H,7-11H2,1-6H3,(H2,25,26,27,28,29,37)
InChIKeyOZYKRDWPBRFIBP-UHFFFAOYSA-N
XLogP3.06
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17091140
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
CID 21383535
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate
CID 17090727
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
CID 17090337
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
(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
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide
CID 17091030
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17078515
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 31905201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate (CID 21383528) is ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C(=S)Nc2cc(OC)c(OC)c(OC)c2)Nc2nc(C)cc(C)n2)CC1.
What is the InChIKey of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is OZYKRDWPBRFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-7-36-24(32)31-10-8-30(9-11-31)22(28-21-25-15(2)12-16(3)26-21)29-23(37)27-17-13-18(33-4)20(35-6)19(14-17)34-5/h12-14H,7-11H2,1-6H3,(H2,25,26,27,28,29,37).
What are the key properties of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 21383528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).