methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate

C21H26ClN5O2S — CID 59689432

IUPACmethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C
InChIInChI=1S/C21H26ClN5O2S/c1-13(2)17-12-26(18-8-9-23-20(22)25-18)10-11-27(17)21(30)24-16-7-5-6-15(14(16)3)19(28)29-4/h5-9,13,17H,10-12H2,1-4H3,(H,24,30)
InChIKeyMIEFAPCSXUOMAK-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate

methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate (PubChem CID 59689432) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
PubChem CID59689432
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Namemethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C
InChIInChI=1S/C21H26ClN5O2S/c1-13(2)17-12-26(18-8-9-23-20(22)25-18)10-11-27(17)21(30)24-16-7-5-6-15(14(16)3)19(28)29-4/h5-9,13,17H,10-12H2,1-4H3,(H,24,30)
InChIKeyMIEFAPCSXUOMAK-UHFFFAOYSA-N
XLogP3.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate (CID 59689432) is methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=S)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C.
What is the InChIKey of methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate?
The InChIKey is MIEFAPCSXUOMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-13(2)17-12-26(18-8-9-23-20(22)25-18)10-11-27(17)21(30)24-16-7-5-6-15(14(16)3)19(28)29-4/h5-9,13,17H,10-12H2,1-4H3,(H,24,30).
What are the key properties of methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate?
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate has a molecular weight of 447.99 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate is sourced from PubChem (CID 59689432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).