dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

C20H27N3O4S2 — CID 100568977

IUPACdimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(C3CCSCC3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H27N3O4S2/c1-26-18(24)14-11-15(19(25)27-2)13-16(12-14)21-20(28)23-7-5-22(6-8-23)17-3-9-29-10-4-17/h11-13,17H,3-10H2,1-2H3,(H,21,28)
InChIKeyVJSHPFUWEZVJKL-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.47
Rot. Bonds4

About dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (PubChem CID 100568977) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
PubChem CID100568977
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Namedimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(C3CCSCC3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H27N3O4S2/c1-26-18(24)14-11-15(19(25)27-2)13-16(12-14)21-20(28)23-7-5-22(6-8-23)17-3-9-29-10-4-17/h11-13,17H,3-10H2,1-2H3,(H,21,28)
InChIKeyVJSHPFUWEZVJKL-UHFFFAOYSA-N
XLogP2.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (CID 100568977) is dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)N2CCN(C3CCSCC3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VJSHPFUWEZVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-26-18(24)14-11-15(19(25)27-2)13-16(12-14)21-20(28)23-7-5-22(6-8-23)17-3-9-29-10-4-17/h11-13,17H,3-10H2,1-2H3,(H,21,28).
What are the key properties of dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 437.59 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 100568977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).