S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate

C22H28N4O2S — CID 143172385

IUPACS-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
SMILESCCSC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)COC)CC2)nc1
InChIInChI=1S/C22H28N4O2S/c1-3-29-21(27)19-15-23-22(24-16-19)26-13-11-25(12-14-26)20(17-28-2)10-9-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3/b10-9+
InChIKeyXUKHGUDHGJYMAA-MDZDMXLPSA-N
MW412.56 g/mol
LogP3.22
Rot. Bonds8

About S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate

S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate (PubChem CID 143172385) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
PubChem CID143172385
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameS-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
SMILESCCSC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)COC)CC2)nc1
InChIInChI=1S/C22H28N4O2S/c1-3-29-21(27)19-15-23-22(24-16-19)26-13-11-25(12-14-26)20(17-28-2)10-9-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3/b10-9+
InChIKeyXUKHGUDHGJYMAA-MDZDMXLPSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
N-[1-[2-[4-[(E)-1-phenylpent-1-en-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethenyl]hydroxylamine
CID 143172366
ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450434
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
(E)-7-hydroxy-3-[4-[5-(2-hydroxyacetyl)pyrimidin-2-yl]piperazin-1-yl]-1-phenylhept-1-en-4-one
CID 58450438
2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 76789353
2-[4-[(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225969
ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 143330581
2-[4-[(E)-4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58896200
2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 142706032

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate?
The IUPAC name of S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate (CID 143172385) is S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate.
What is the SMILES notation for S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate?
The canonical SMILES for S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate is CCSC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)COC)CC2)nc1.
What is the InChIKey of S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate?
The InChIKey is XUKHGUDHGJYMAA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-29-21(27)19-15-23-22(24-16-19)26-13-11-25(12-14-26)20(17-28-2)10-9-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3/b10-9+.
What are the key properties of S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate?
S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate has a molecular weight of 412.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate is sourced from PubChem (CID 143172385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).