3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide

C17H18N8O2S — CID 20661676

IUPAC3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide
SMILESO=CNNc1ccc(NCCC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)cc1
InChIInChI=1S/C17H18N8O2S/c26-11-19-21-13-6-4-12(5-7-13)18-9-8-16(27)20-14-2-1-3-15(10-14)25-17(28)22-23-24-25/h1-7,10-11,18,21H,8-9H2,(H,19,26)(H,20,27)(H,22,24,28)
InChIKeyQGGXWTDABSRPKQ-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.84
Rot. Bonds9

About 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide

3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide (PubChem CID 20661676) has the molecular formula C17H18N8O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide
PubChem CID20661676
Molecular FormulaC17H18N8O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide
SMILESO=CNNc1ccc(NCCC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)cc1
InChIInChI=1S/C17H18N8O2S/c26-11-19-21-13-6-4-12(5-7-13)18-9-8-16(27)20-14-2-1-3-15(10-14)25-17(28)22-23-24-25/h1-7,10-11,18,21H,8-9H2,(H,19,26)(H,20,27)(H,22,24,28)
InChIKeyQGGXWTDABSRPKQ-UHFFFAOYSA-N
XLogP1.84
TPSA128.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
CID 22943071
2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
CID 54488391
N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexanamide
CID 15156957
N-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]hexadecanamide
CID 14453636
N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 161247333
2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
CID 22895435
2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide
CID 59946815
2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
CID 12038853
1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
CID 58859011
N-(3-bromophenyl)-3-(4-fluoroanilino)propanamide
CID 109037759
1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
CID 58944418
N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
CID 59814910

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide (CID 20661676) is 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide is O=CNNc1ccc(NCCC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)cc1.
What is the InChIKey of 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide?
The InChIKey is QGGXWTDABSRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S/c26-11-19-21-13-6-4-12(5-7-13)18-9-8-16(27)20-14-2-1-3-15(10-14)25-17(28)22-23-24-25/h1-7,10-11,18,21H,8-9H2,(H,19,26)(H,20,27)(H,22,24,28).
What are the key properties of 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide?
3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide has a molecular weight of 398.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 20661676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).