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236392-56-6 molecular structure
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{[(3-aminopyridin-2-yl)methylidene]amino}thiourea

ChemBase ID: 125366
Molecular Formular: C7H9N5S
Molecular Mass: 195.24486
Monoisotopic Mass: 195.05786631
SMILES and InChIs

SMILES:
S=C(N/N=C/c1ncccc1N)N
Canonical SMILES:
NC(=S)N/N=C/c1ncccc1N
InChI:
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
InChIKey:
XMYKNCNAZKMVQN-UHFFFAOYSA-N

Cite this record

CBID:125366 http://www.chembase.cn/molecule-125366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(3-aminopyridin-2-yl)methylidene]amino}thiourea
[(E)-[(3-aminopyridin-2-yl)methylidene]amino]thiourea
IUPAC Traditional name
[(3-aminopyridin-2-yl)methylidene]aminothiourea
(E)-[(3-aminopyridin-2-yl)methylidene]aminothiourea
Synonyms
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
3-AP
Triapine
CAS Number
236392-56-6
PubChem SID
162219716
PubChem CID
9571836
CHEMBL
231616
Chemspider ID
7846300
Wikipedia Title
3-Aminopyridine-2-carboxaldehyde_thiosemicarbazone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.666763  H Acceptors
H Donor LogD (pH = 5.5) 0.18579768 
LogD (pH = 7.4) 0.29168943  Log P 0.29322907 
Molar Refractivity 56.3909 cm3 Polarizability 20.686174 Å3
Polar Surface Area 89.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
DNA/RNA Synthesis expand Show data source
Salt Data
Free Base expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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