1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid

C11H10N4O3S2 — CID 71357327

IUPAC1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid
SMILESNC(=S)NN=Cc1nccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C11H10N4O3S2/c12-11(19)15-14-6-9-7-2-1-3-10(20(16,17)18)8(7)4-5-13-9/h1-6H,(H3,12,15,19)(H,16,17,18)
InChIKeyRVRKMPBWBYZMAZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.65
Rot. Bonds3

About 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid

1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid (PubChem CID 71357327) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid.

Molecular Properties

Compound Name1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid
PubChem CID71357327
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid
SMILESNC(=S)NN=Cc1nccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C11H10N4O3S2/c12-11(19)15-14-6-9-7-2-1-3-10(20(16,17)18)8(7)4-5-13-9/h1-6H,(H3,12,15,19)(H,16,17,18)
InChIKeyRVRKMPBWBYZMAZ-UHFFFAOYSA-N
XLogP0.65
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid?
The IUPAC name of 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid (CID 71357327) is 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid.
What is the SMILES notation for 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid?
The canonical SMILES for 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid is NC(=S)NN=Cc1nccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid?
The InChIKey is RVRKMPBWBYZMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c12-11(19)15-14-6-9-7-2-1-3-10(20(16,17)18)8(7)4-5-13-9/h1-6H,(H3,12,15,19)(H,16,17,18).
What are the key properties of 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid?
1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid has a molecular weight of 310.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid is sourced from PubChem (CID 71357327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).