4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid

C13H16N4O2S — CID 89157784

IUPAC4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccncc2N=C=S)C(C)CN1C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-9-7-17(13(18)19)10(2)6-16(9)12-3-4-14-5-11(12)15-8-20/h3-5,9-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyKRQKSISANJXSMN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.39
Rot. Bonds2

About 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid

4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 89157784) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID89157784
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccncc2N=C=S)C(C)CN1C(=O)O
InChIInChI=1S/C13H16N4O2S/c1-9-7-17(13(18)19)10(2)6-16(9)12-3-4-14-5-11(12)15-8-20/h3-5,9-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyKRQKSISANJXSMN-UHFFFAOYSA-N
XLogP2.39
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid (CID 89157784) is 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid is CC1CN(c2ccncc2N=C=S)C(C)CN1C(=O)O.
What is the InChIKey of 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is KRQKSISANJXSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-7-17(13(18)19)10(2)6-16(9)12-3-4-14-5-11(12)15-8-20/h3-5,9-10H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isothiocyanato-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 89157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).