Basic information
- CAS
50838-36-3- Standard SMILES
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1- InChIKey
CANCCLAKQQHLNK-UHFFFAOYSA-N- Molecular formula
- C20H21NOS
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.13438547
Overview
Tolciclate is a monothiocarbamic ester. It has a role as an antifungal drug.
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-1,4-methanonaphthalen-6-yl N-methyl-N-(m-tolyl)carbamothioate
- IUPAC
- O-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) N-methyl-N-(3-methylphenyl)carbamothioate
- English name
- tolciclate
- Molecular formula
- C20H21NOS
- Molecular weight
- 323.45
Names & synonyms
KC 9147O-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) N-methyl-N-(3-methylphenyl)carbamothioate1,2,3,4-Tetrahydro-1,4-methanonaphthalen-6-yl N-methyl-N-(m-tolyl)carbamothioateFungifos; K 9147; KC 9147; Kilmicen; TolciclateSCHEMBL152740Tolciclate (JAN/USAN/INN)orb1702716CHEMBL2105485CHEBI:32242CANCCLAKQQHLNK-UHFFFAOYSA-NTox21_113710AKOS040746418
Show more names
K 9147FungifosTolmicenKilmicenAids029681Aids-0296811,4-Methanonaphthalene, carbamothioic acid deriv.N-Methyl-N-(m-tolyl)thiocarbamic acid O-(1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl) esterN-(3-Methylphenyl)-N-methylthiocarbamic acid O-(1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl) ester
NCGC00249934-01CAS-50838-36-3HY-106546NS00032158O-[?]yl N-methyl-N-(m-tolyl)carbamothioateD01384T24893Q2253370
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 44.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Melting point
- 92 · 92-94°
- Boiling point
- 447.3 · 447.3±55.0 °C(Predicted)
- Density
- 1.0965 · 1.0965 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- pka
- -0.42 · -0.42±0.50(Predicted)
- FDA UNII
- 3 TZ02X2AZ · T3TZ02X2AZ
- Toxicity
- 50 in · LD50 in mice, rats, dogs (mg/kg): 4000, 6000, 5000 orally (deCarneri)
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
- Toxicity
- LD50 in mice, rats, dogs (mg/kg): 4000, 6000, 5000 orally (deCarneri)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Tolciclate is a monothiocarbamic ester. It has a role as an antifungal drug.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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