3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid

C13H18N5O3S2+ — CID 87732453

IUPAC3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2snc[n+]2CCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H17N5O3S2/c1-17(2)12-6-4-11(5-7-12)15-16-13-18(10-14-22-13)8-3-9-23(19,20)21/h4-7,10H,3,8-9H2,1-2H3/p+1
InChIKeyDRABTXLJUORQJZ-UHFFFAOYSA-O
MW356.45 g/mol
LogP2.19
Rot. Bonds7

About 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid

3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid (PubChem CID 87732453) has the molecular formula C13H18N5O3S2+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid
PubChem CID87732453
Molecular FormulaC13H18N5O3S2+
Molecular Weight356.45 g/mol
Exact Mass356.08
IUPAC Name3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2snc[n+]2CCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H17N5O3S2/c1-17(2)12-6-4-11(5-7-12)15-16-13-18(10-14-22-13)8-3-9-23(19,20)21/h4-7,10H,3,8-9H2,1-2H3/p+1
InChIKeyDRABTXLJUORQJZ-UHFFFAOYSA-O
XLogP2.19
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 87732574
3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
CID 87732832
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732445
4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
CID 87731396
4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 89347117
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
bis[3-[N-ethyl-4-[(4-methyl-1,2,4-thiadiazol-4-ium-5-yl)diazenyl]anilino]propyl] sulfate
CID 90355378
4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 58671803
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
CID 122538081

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid (CID 87732453) is 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid is CN(C)c1ccc(/N=N/c2snc[n+]2CCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid?
The InChIKey is DRABTXLJUORQJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O3S2/c1-17(2)12-6-4-11(5-7-12)15-16-13-18(10-14-22-13)8-3-9-23(19,20)21/h4-7,10H,3,8-9H2,1-2H3/p+1.
What are the key properties of 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid?
3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid has a molecular weight of 356.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87732453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).