benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride

C13H20ClN3O4S — CID 174338328

IUPACbenzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride
SMILESC1CNCCN1.Cl.NC=S.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C4H10N2.CH3NS.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-2-6-4-3-5-1;2-1-3;/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2;1H,(H2,2,3);1H
InChIKeyKZTCNNJHRSQTGB-UHFFFAOYSA-N
MW349.84 g/mol
LogP0.59
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride

benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride (PubChem CID 174338328) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride
PubChem CID174338328
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Namebenzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride
SMILESC1CNCCN1.Cl.NC=S.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C4H10N2.CH3NS.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-2-6-4-3-5-1;2-1-3;/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2;1H,(H2,2,3);1H
InChIKeyKZTCNNJHRSQTGB-UHFFFAOYSA-N
XLogP0.59
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 50.59
H-Bond Donors ≤ 55
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 benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride?
The IUPAC name of benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride (CID 174338328) is benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride?
The canonical SMILES for benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride is C1CNCCN1.Cl.NC=S.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride?
The InChIKey is KZTCNNJHRSQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H10N2.CH3NS.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-2-6-4-3-5-1;2-1-3;/h1-4H,(H,9,10)(H,11,12);5-6H,1-4H2;1H,(H2,2,3);1H.
What are the key properties of benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride?
benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 0.59, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride is sourced from PubChem (CID 174338328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).