4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid

C13H14N6O2S — CID 144893474

IUPAC4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid
SMILESN/N=C(\NN)c1c(-c2ccc(C(=O)O)cc2)ccnc1SN
InChIInChI=1S/C13H14N6O2S/c14-18-11(19-15)10-9(5-6-17-12(10)22-16)7-1-3-8(4-2-7)13(20)21/h1-6H,14-16H2,(H,18,19)(H,20,21)
InChIKeyPVXJCXWZZLGUPY-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.50
Rot. Bonds4

About 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid

4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid (PubChem CID 144893474) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid
PubChem CID144893474
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid
SMILESN/N=C(\NN)c1c(-c2ccc(C(=O)O)cc2)ccnc1SN
InChIInChI=1S/C13H14N6O2S/c14-18-11(19-15)10-9(5-6-17-12(10)22-16)7-1-3-8(4-2-7)13(20)21/h1-6H,14-16H2,(H,18,19)(H,20,21)
InChIKeyPVXJCXWZZLGUPY-UHFFFAOYSA-N
XLogP0.50
TPSA152.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid (CID 144893474) is 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid is N/N=C(\NN)c1c(-c2ccc(C(=O)O)cc2)ccnc1SN.
What is the InChIKey of 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid?
The InChIKey is PVXJCXWZZLGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c14-18-11(19-15)10-9(5-6-17-12(10)22-16)7-1-3-8(4-2-7)13(20)21/h1-6H,14-16H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid?
4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid has a molecular weight of 318.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid is sourced from PubChem (CID 144893474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).