5-(4-Methylbenzyl)-1,3,4-thiadiazol-2-amine
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Basic information
- CAS
39181-45-8- Standard SMILES
Cc1ccc(Cc2nnc(N)s2)cc1- InChIKey
NKGWYLDUGQTJMM-UHFFFAOYSA-N- Molecular formula
- C10H11N3S
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.06736854
Names & identifiers
- Preferred name
- 5-(4-Methylbenzyl)-1,3,4-thiadiazol-2-amine
- IUPAC
- 5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
- English name
- ASISCHEM D51193
- Molecular formula
- C10H11N3S
- Molecular weight
- 205.28
Names & synonyms
5-(4-methylbenzyl)-1,3,4-thiadiazol-2-amine39181-45-85-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amineMFCD026640871,3,4-Thiadiazol-2-amine, 5-[(4-methylphenyl)methyl]-SCHEMBL4220065DTXSID60396395NKGWYLDUGQTJMM-UHFFFAOYSA-NALBB-014617STL223955AKOS000295730DA-06224
Show more names
ASISCHEM D51193CHEMBRDG-BB 9070972[5-(4-methylbenzyl)-1,3,4-thiadiazol-2-yl]amine5-(4-methylbenzyl)-1,3,4-thiadiazol-2-amine(SALTDATA: FREE)
NS-02185EN300-717105-(p-tolylmethyl)-1,3,4-thiadiazol-2-amineH30816F316003Z1258519601Z445126316
Database identifiers
- CAS
39181-45-8- PubChem CID
- 3786709
- DTXSID
DTXSID60396395
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Melting point
- 208 · 208-212 °C(Solv: ethanol (64-17-5))
- Boiling point
- 395.6 · 395.6±45.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- pka
- 3.43 · 3.43±0.10(Predicted)
- form
- solid
- InChI
- 1S/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
- InChIKey
- NKGWYLDUGQTJMM-UHFFFAOYSA-N
- SMILES
- NC1=NN=C(CC2=CC=C(C)C=C2)S1
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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