methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate

C19H22N4O2S — CID 1289678

IUPACmethyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-25-18(24)14-15-5-7-16(8-6-15)21-19(26)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3,(H,21,26)
InChIKeyRLEZCBSUVLBLSW-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.32
Rot. Bonds4

About methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate

methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate (PubChem CID 1289678) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate
PubChem CID1289678
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-25-18(24)14-15-5-7-16(8-6-15)21-19(26)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3,(H,21,26)
InChIKeyRLEZCBSUVLBLSW-UHFFFAOYSA-N
XLogP2.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate (CID 1289678) is methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The InChIKey is RLEZCBSUVLBLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-25-18(24)14-15-5-7-16(8-6-15)21-19(26)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3,(H,21,26).
What are the key properties of methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate?
methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate has a molecular weight of 370.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetate is sourced from PubChem (CID 1289678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).